1-ethylcyclohexane-1-carboxylic acid

C9H16O2 — CID 549719

IUPAC1-ethylcyclohexane-1-carboxylic acid
SMILESCCC1(C(=O)O)CCCCC1
InChIInChI=1S/C9H16O2/c1-2-9(8(10)11)6-4-3-5-7-9/h2-7H2,1H3,(H,10,11)
InChIKeyQRRSHRVKVLSFQS-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.43
Rot. Bonds2

About 1-ethylcyclohexane-1-carboxylic acid

1-ethylcyclohexane-1-carboxylic acid (PubChem CID 549719) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 1-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-ethylcyclohexane-1-carboxylic acid
PubChem CID549719
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name1-ethylcyclohexane-1-carboxylic acid
SMILESCCC1(C(=O)O)CCCCC1
InChIInChI=1S/C9H16O2/c1-2-9(8(10)11)6-4-3-5-7-9/h2-7H2,1H3,(H,10,11)
InChIKeyQRRSHRVKVLSFQS-UHFFFAOYSA-N
XLogP2.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 26840
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Anteisopentadecanoic Acid
CID 21672
1-Carboxycyclohexaneacetic acid
CID 260003
Cyclohexaneacetic acid
CID 21363
4-Ethyloctanoic acid
CID 61840
13-Methyltetradecanoic Acid
CID 151014
4-Methylnonanoic acid
CID 62003
4-Methyloctanoic acid
CID 62089
8-Methyldecanoic acid
CID 21813

Frequently Asked Questions

What is the IUPAC name of 1-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-ethylcyclohexane-1-carboxylic acid (CID 549719) is 1-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-ethylcyclohexane-1-carboxylic acid is CCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-ethylcyclohexane-1-carboxylic acid?
The InChIKey is QRRSHRVKVLSFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-2-9(8(10)11)6-4-3-5-7-9/h2-7H2,1H3,(H,10,11).
What are the key properties of 1-ethylcyclohexane-1-carboxylic acid?
1-ethylcyclohexane-1-carboxylic acid has a molecular weight of 156.22 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 549719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).