(1S)-2-acetylcyclohexane-1-carboxylic acid

C9H14O3 — CID 126517131

IUPAC(1S)-2-acetylcyclohexane-1-carboxylic acid
SMILESCC(=O)C1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C9H14O3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h7-8H,2-5H2,1H3,(H,11,12)/t7?,8-/m0/s1
InChIKeyTUKYIYSUAUIYSI-MQWKRIRWSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds2

About (1S)-2-acetylcyclohexane-1-carboxylic acid

(1S)-2-acetylcyclohexane-1-carboxylic acid (PubChem CID 126517131) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (1S)-2-acetylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-acetylcyclohexane-1-carboxylic acid
PubChem CID126517131
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(1S)-2-acetylcyclohexane-1-carboxylic acid
SMILESCC(=O)C1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C9H14O3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h7-8H,2-5H2,1H3,(H,11,12)/t7?,8-/m0/s1
InChIKeyTUKYIYSUAUIYSI-MQWKRIRWSA-N
XLogP1.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid
CID 98774560
acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349
trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628
1-(2-acetylcyclopentyl)ethanone;cyclopentane;iron
CID 158478466
calcium;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;hydride;hydrate
CID 175099769
(1S)-2-methylcyclohexane-1-carboxylic acid
CID 89206969
2-methylcyclohexane-1-carboxylic acid;dihydrochloride
CID 90238967
2-methylcyclooctane-1-carboxylic acid
CID 21039885
2-[1-(2-carboxycyclohexyl)ethenyl]cyclohexane-1-carboxylic acid
CID 177009051
1-[(1S,2R)-2-acetylcyclohexyl]propan-1-one
CID 144530099
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
2-(4-acetylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 16786759

Frequently Asked Questions

What is the IUPAC name of (1S)-2-acetylcyclohexane-1-carboxylic acid?
The IUPAC name of (1S)-2-acetylcyclohexane-1-carboxylic acid (CID 126517131) is (1S)-2-acetylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S)-2-acetylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1S)-2-acetylcyclohexane-1-carboxylic acid is CC(=O)C1CCCC[C@@H]1C(=O)O.
What is the InChIKey of (1S)-2-acetylcyclohexane-1-carboxylic acid?
The InChIKey is TUKYIYSUAUIYSI-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h7-8H,2-5H2,1H3,(H,11,12)/t7?,8-/m0/s1.
What are the key properties of (1S)-2-acetylcyclohexane-1-carboxylic acid?
(1S)-2-acetylcyclohexane-1-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-acetylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 126517131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).