3-ethynylcyclohexane-1-carboxylic acid

C9H12O2 — CID 139914297

IUPAC3-ethynylcyclohexane-1-carboxylic acid
SMILESC#CC1CCCC(C(=O)O)C1
InChIInChI=1S/C9H12O2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,7-8H,3-6H2,(H,10,11)
InChIKeyBDIDPXDPUHOIMS-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.51
Rot. Bonds1

About 3-ethynylcyclohexane-1-carboxylic acid

3-ethynylcyclohexane-1-carboxylic acid (PubChem CID 139914297) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 3-ethynylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethynylcyclohexane-1-carboxylic acid
PubChem CID139914297
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name3-ethynylcyclohexane-1-carboxylic acid
SMILESC#CC1CCCC(C(=O)O)C1
InChIInChI=1S/C9H12O2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,7-8H,3-6H2,(H,10,11)
InChIKeyBDIDPXDPUHOIMS-UHFFFAOYSA-N
XLogP1.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

lithium;3-cyanocyclohexane-1-carboxylic acid;hydroxide
CID 175765864
cyclohexane-1,3-dicarboxylic acid;hydrochloride
CID 66831314
trans-(1R,3R)-1,3-diethynylcyclohexane
CID 45079190
cyclobutanecarboxylic acid;hydrofluoride
CID 161438543
trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
CID 86308884
cis-(1R,3S)-3-ethynylcyclohexan-1-ol
CID 124603854
trans-(1R,3R)-3-bromocyclohexane-1-carboxylic acid
CID 131191694
acetylene;cis-(1S,3R)-1-ethynyl-3-methylcyclohexane
CID 143198252
(3S)-3-aminocyclohexane-1-carboxylic acid
CID 67383005
3-(prop-2-ynoylamino)cyclohexane-1-carboxylic acid
CID 63042024
(3S)-3-(aminomethyl)cyclohexane-1-carboxylic acid
CID 172529377
trans-(1R,3R)-3-(aminomethyl)cyclohexane-1-carboxylic acid
CID 18632959

Frequently Asked Questions

What is the IUPAC name of 3-ethynylcyclohexane-1-carboxylic acid?
The IUPAC name of 3-ethynylcyclohexane-1-carboxylic acid (CID 139914297) is 3-ethynylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-ethynylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3-ethynylcyclohexane-1-carboxylic acid is C#CC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-ethynylcyclohexane-1-carboxylic acid?
The InChIKey is BDIDPXDPUHOIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,7-8H,3-6H2,(H,10,11).
What are the key properties of 3-ethynylcyclohexane-1-carboxylic acid?
3-ethynylcyclohexane-1-carboxylic acid has a molecular weight of 152.19 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 139914297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).