3-hexylcyclohexane-1-carboxylic acid

C13H24O2 — CID 66817282

IUPAC3-hexylcyclohexane-1-carboxylic acid
SMILESCCCCCCC1CCCC(C(=O)O)C1
InChIInChI=1S/C13H24O2/c1-2-3-4-5-7-11-8-6-9-12(10-11)13(14)15/h11-12H,2-10H2,1H3,(H,14,15)
InChIKeyDRPPUPFOPDXAPZ-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.85
Rot. Bonds6

About 3-hexylcyclohexane-1-carboxylic acid

3-hexylcyclohexane-1-carboxylic acid (PubChem CID 66817282) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 3-hexylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-hexylcyclohexane-1-carboxylic acid
PubChem CID66817282
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name3-hexylcyclohexane-1-carboxylic acid
SMILESCCCCCCC1CCCC(C(=O)O)C1
InChIInChI=1S/C13H24O2/c1-2-3-4-5-7-11-8-6-9-12(10-11)13(14)15/h11-12H,2-10H2,1H3,(H,14,15)
InChIKeyDRPPUPFOPDXAPZ-UHFFFAOYSA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-octylcyclobutane-1-carboxylic acid
CID 19430953
1,3-diheptylcyclohexane
CID 19973333
1,3-dipentylcyclohexane
CID 54105663
4-heptylcyclohexane-1-carboxylic acid;hydrochloride
CID 70374677
1-methyl-3-octadecylcyclohexane
CID 175465709
1-methyl-3-octylcyclohexane
CID 54298070
3-heptylcyclohexan-1-ol
CID 64515801
3-(hexylamino)cyclohexane-1-carboxylic acid
CID 63043531
cyclohexane-1,4-dicarboxylic acid;octane
CID 174889638
1-(3-ethylcyclohexyl)decan-1-one
CID 65401916
3-octoxycarbonylcyclohexane-1-carboxylic acid
CID 66983644
carbonyl dichloride;pentylcyclohexane
CID 19977556

Frequently Asked Questions

What is the IUPAC name of 3-hexylcyclohexane-1-carboxylic acid?
The IUPAC name of 3-hexylcyclohexane-1-carboxylic acid (CID 66817282) is 3-hexylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-hexylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3-hexylcyclohexane-1-carboxylic acid is CCCCCCC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-hexylcyclohexane-1-carboxylic acid?
The InChIKey is DRPPUPFOPDXAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-2-3-4-5-7-11-8-6-9-12(10-11)13(14)15/h11-12H,2-10H2,1H3,(H,14,15).
What are the key properties of 3-hexylcyclohexane-1-carboxylic acid?
3-hexylcyclohexane-1-carboxylic acid has a molecular weight of 212.33 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 66817282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).