2-hexyl-4,4-dimethylcyclohexane-1-carboxylic acid

C15H28O2 — CID 81021000

IUPAC2-hexyl-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCCCCCCC1CC(C)(C)CCC1C(=O)O
InChIInChI=1S/C15H28O2/c1-4-5-6-7-8-12-11-15(2,3)10-9-13(12)14(16)17/h12-13H,4-11H2,1-3H3,(H,16,17)
InChIKeyCMWDWQAEMVUZCP-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.48
Rot. Bonds6

About 2-hexyl-4,4-dimethylcyclohexane-1-carboxylic acid

2-hexyl-4,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 81021000) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 2-hexyl-4,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-hexyl-4,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID81021000
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name2-hexyl-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCCCCCCC1CC(C)(C)CCC1C(=O)O
InChIInChI=1S/C15H28O2/c1-4-5-6-7-8-12-11-15(2,3)10-9-13(12)14(16)17/h12-13H,4-11H2,1-3H3,(H,16,17)
InChIKeyCMWDWQAEMVUZCP-UHFFFAOYSA-N
XLogP4.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.48
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

4,4-dimethyl-2-pentylcyclohexane-1-carboxylic acid
CID 81021082
2-hexyl-4,4-dimethylcyclohexan-1-amine
CID 81013830
N-[(2-heptyl-4,4-dimethylcyclohexyl)methyl]cyclopropanamine
CID 81030361
2-butan-2-yl-4,4-dimethylcyclohexane-1-carboxylic acid
CID 81020356
cyclohexane-1,4-dicarboxylic acid;octane
CID 174889638
2-(2-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 81021336
2-cyclopropyl-4,4-dimethylcyclohexane-1-carboxylic acid
CID 81020675
1-methyl-3-pentylbicyclo[2.2.2]octane
CID 91181961
2-[5-[(2R,3R)-3-octyl-5-oxabicyclo[2.1.1]hexan-2-yl]pentyl]cyclopropane-1-carboxylic acid
CID 22816193
N-[(2-butyl-4,4-dimethylcyclohexyl)methyl]cyclopropanamine
CID 81030656
4,4-dimethyl-2-[(4-propan-2-ylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 81013895
4-heptylcyclohexane-1-carboxylic acid;hydrochloride
CID 70374677

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-4,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-hexyl-4,4-dimethylcyclohexane-1-carboxylic acid (CID 81021000) is 2-hexyl-4,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-hexyl-4,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-hexyl-4,4-dimethylcyclohexane-1-carboxylic acid is CCCCCCC1CC(C)(C)CCC1C(=O)O.
What is the InChIKey of 2-hexyl-4,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is CMWDWQAEMVUZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-4-5-6-7-8-12-11-15(2,3)10-9-13(12)14(16)17/h12-13H,4-11H2,1-3H3,(H,16,17).
What are the key properties of 2-hexyl-4,4-dimethylcyclohexane-1-carboxylic acid?
2-hexyl-4,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 240.39 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81021000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).