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methyl heptine carbonate - Substance Summary (SID 151216)

structure


Drug and Chemical Information: (Total:1)         

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Data Source:   

Depositor: ChemIDplus
External ID: 000111126

Depositor-Supplied Synonyms: (Total: 18)
Display: Next 8 | All | Sort:
Folione
Methyl 2-octynoate
Methyl 2-octynate
Methyl 2-octinate
Methyl oct-2-ynoate
Methyl heptine carbonate
Vert de violette, artificial
2-OCTYNOIC ACID, METHYL ESTER
Methyl hept-1-yne-1-carboxylate
FEMA No. 2729


Properties Computed from Structure:
Molecular Weight154.20626 [g/mol]
Molecular FormulaC9H14O2
XLogP3-AA3.2
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count4
Exact Mass154.09938
MonoIsotopic Mass154.09938
Topological Polar Surface Area26.3
Heavy Atom Count11
Formal Charge0
Complexity171
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: methyl oct-2-ynoate
Canonical SMILES: CCCCCC#CC(=O)OC
InChI: InChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3
InChIKey: FRLZQXRXIKQFNS-UHFFFAOYSA-N


Substance Information:
SID 151216   
Deposit Date: 2005-08-08
Modify Date: 2006-04-28

CID 8092   
Create Date: 2005-03-26

Related Substances:
Same: 15 Links

Similar Substances: 65 Links

     
Compound Displayed

2D

3D

Compound ID8092
Molecular Weight154.20626 [g/mol]
Molecular FormulaC9H14O2
XLogP3-AA3.2
H-Bond Donor0
H-Bond Acceptor2


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