3-ethenylidene-2-ethylheptanoic acid

C11H18O2 — CID 86080137

IUPAC3-ethenylidene-2-ethylheptanoic acid
SMILESC=C=C(CCCC)C(CC)C(=O)O
InChIInChI=1S/C11H18O2/c1-4-7-8-9(5-2)10(6-3)11(12)13/h10H,2,4,6-8H2,1,3H3,(H,12,13)
InChIKeyOSTVHRYJJCENFC-UHFFFAOYSA-N
MW182.26 g/mol
LogP3.00
Rot. Bonds6

About 3-ethenylidene-2-ethylheptanoic acid

3-ethenylidene-2-ethylheptanoic acid (PubChem CID 86080137) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3-ethenylidene-2-ethylheptanoic acid.

Molecular Properties

Compound Name3-ethenylidene-2-ethylheptanoic acid
PubChem CID86080137
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3-ethenylidene-2-ethylheptanoic acid
SMILESC=C=C(CCCC)C(CC)C(=O)O
InChIInChI=1S/C11H18O2/c1-4-7-8-9(5-2)10(6-3)11(12)13/h10H,2,4,6-8H2,1,3H3,(H,12,13)
InChIKeyOSTVHRYJJCENFC-UHFFFAOYSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-ethenylidenehexyl)propanedioic acid
CID 174816589
[(3R)-4-ethenylideneoctan-3-yl] acetate
CID 101219632
(3S)-4-ethenylidenenonan-3-ol
CID 101219622
2-ethyl-3-oxoicosanoic acid
CID 57213641
2-butylpropanedioic acid;dihydrochloride
CID 87134690
acetic acid;(3R)-5-ethenylidenenonan-3-ol
CID 71419852
[(3R)-4-ethenylideneoct-1-yn-3-yl] acetate
CID 11194859
magnesium;2-butylpropanedioic acid;hydride
CID 174337936
(2S)-2-ethyl-3-oxohexanoic acid
CID 92975200
barium(2+);2-ethylhexanoic acid;hydride
CID 172997422
chromium;2-ethyl-3-oxohexanoic acid
CID 172761906
ethyl 2-ethyl-3-oxoheptanoate
CID 13421736

Frequently Asked Questions

What is the IUPAC name of 3-ethenylidene-2-ethylheptanoic acid?
The IUPAC name of 3-ethenylidene-2-ethylheptanoic acid (CID 86080137) is 3-ethenylidene-2-ethylheptanoic acid.
What is the SMILES notation for 3-ethenylidene-2-ethylheptanoic acid?
The canonical SMILES for 3-ethenylidene-2-ethylheptanoic acid is C=C=C(CCCC)C(CC)C(=O)O.
What is the InChIKey of 3-ethenylidene-2-ethylheptanoic acid?
The InChIKey is OSTVHRYJJCENFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-7-8-9(5-2)10(6-3)11(12)13/h10H,2,4,6-8H2,1,3H3,(H,12,13).
What are the key properties of 3-ethenylidene-2-ethylheptanoic acid?
3-ethenylidene-2-ethylheptanoic acid has a molecular weight of 182.26 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylidene-2-ethylheptanoic acid is sourced from PubChem (CID 86080137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).