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5-Oxa-2-heptyne-1,7-diol - Compound Summary (CID 74154)

Depositor-Supplied Synonyms: (Total: 4)
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5-Oxa-2-heptyne-1,7-diol
EINECS 216-525-5
CID74154
1606-84-4


Properties Computed from Structure:
Molecular Weight130.1418 [g/mol]
Molecular FormulaC6H10O3
XLogP3-AA-1.2
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count3
Exact Mass130.062994
MonoIsotopic Mass130.062994
Topological Polar Surface Area49.7
Heavy Atom Count9
Formal Charge0
Complexity108
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: 4-(2-hydroxyethoxy)but-2-yn-1-ol
Canonical SMILES: C(COCC#CCO)O
InChI: InChI=1S/C6H10O3/c7-3-1-2-5-9-6-4-8/h7-8H,3-6H2
InChIKey: IYPXDXFMIFEISF-UHFFFAOYSA-N


Compound Information:
CID 74154   
Create Date: 2005-08-08


Similar Compounds: 5 Links
Similar Conformers: 12 Links    View Conformers


Substance Information:
Substances: 3 Links

Category: [for same structure substances]
Biological Properties: 1 Link
   NextBio ( 1 )
SID 53504552 - External ID: 74154

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID 43129998 - External ID: 66765

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 216392 - External ID: 001606844
     

2D

3D
Compound ID74154
Molecular Weight130.1418 [g/mol]
Molecular FormulaC6H10O3
XLogP3-AA-1.2
H-Bond Donor2
H-Bond Acceptor3


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