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octane - Compound Summary (CID 356)


Drug and Chemical Information: (Total:1)         

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Depositor-Supplied Synonyms: (Total: 43)
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Properties Computed from Structure:
Molecular Weight114.22852 [g/mol]
Molecular FormulaC8H18
XLogP33.9
H-Bond Donor0
H-Bond Acceptor0
Rotatable Bond Count5
Exact Mass114.140851
MonoIsotopic Mass114.140851
Topological Polar Surface Area0
Heavy Atom Count8
Formal Charge0
Complexity25
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: octane
Canonical SMILES: CCCCCCCC
InChI: InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
InChIKey: TVMXDCGIABBOFY-UHFFFAOYSA-N


Compound Information:
CID 356   
Create Date: 2004-09-16

Related Compounds:
Same, Connectivity: 7 Links

Similar Compounds: 191 Links
Similar Conformers: 154 Links    View Conformers


Substance Information:
Substances:
    All: 641 Links
    Same structure: 107 Links
    Mixture: 534 Links

Category: [for same structure substances]
Biological Properties: 6 Links
   CambridgeSoft Corporation ( 1 )
SID 7992930 - External ID: 7409
   ChEBI ( 1 )
SID 8144086 - External ID: CHEBI:17590
   DiscoveryGate ( 1 )
SID 8150591 - External ID: 356
   DTP/NCI ( 1 )
SID 75194 - External ID: 9822
   LeadScope ( 1 )
SID 49998848 - External ID: LS-97843
   LipidMAPS ( 1 )
SID 24701458 - External ID: LMFA11000002

Chemical Reactions: 1 Link
   ChemSynthesis ( 1 )
SID 56292128 - External ID: 22152

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 15146476 - External ID: 00098582

Metabolic Pathways: 3 Links
   BioCyc ( 1 )
SID 2299 - External ID: CPD-148
   KEGG ( 1 )
SID 4581 - External ID: C01387
   UM-BBD ( 1 )
SID 14709449 - External ID: c0044

Physical Properties: 6 Links
   ChemExper Chemical Directory ( 1 )
SID 3134118 - External ID: KAx@@IRjuUP@@
   ChemSynthesis ( 1 )
SID 56292128 - External ID: 22152
   MP Biomedicals ( 1 )
SID 56370365 - External ID: 216446
   NIST ( 1 )
SID 10328509 - External ID: 3265695973
   NIST Chemistry WebBook ( 1 )
SID 10504025 - External ID: 3265695973
   NMRShiftDB ( 1 )
SID 589203 - External ID: 10016354

Protein 3D Structures: 27 Links
   MMDB ( 26 )   
   SMID ( 1 )
SID 7889545 - External ID: OCT

Substance Vendors: 62 Links
   ChemExper Chemical Directory ( 1 )
SID 3134118 - External ID: KAx@@IRjuUP@@
   ChemSpider ( 52 )   
   ChemSynthesis ( 1 )
SID 56292128 - External ID: 22152
   MP Biomedicals ( 1 )
SID 56370365 - External ID: 216446
   Sigma-Aldrich ( 7 )   

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID 7751337 - External ID: 6681116

Toxicology: 3 Links
   ChemIDplus ( 2 )
SID 151253 - External ID: 000111659
SID 3742630 - External ID: 050985847
   EPA DSSTox ( 1 )
SID 48417279 - External ID: 26883

     

2D

3D

Compound ID356
Molecular Weight114.22852 [g/mol]
Molecular FormulaC8H18
XLogP33.9
H-Bond Donor0
H-Bond Acceptor0


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