4,4-dimethyl-2-pentylcyclohexane-1-carboxylic acid

C14H26O2 — CID 81021082

IUPAC4,4-dimethyl-2-pentylcyclohexane-1-carboxylic acid
SMILESCCCCCC1CC(C)(C)CCC1C(=O)O
InChIInChI=1S/C14H26O2/c1-4-5-6-7-11-10-14(2,3)9-8-12(11)13(15)16/h11-12H,4-10H2,1-3H3,(H,15,16)
InChIKeyXUFRWNOXANAWHD-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.09
Rot. Bonds5

About 4,4-dimethyl-2-pentylcyclohexane-1-carboxylic acid

4,4-dimethyl-2-pentylcyclohexane-1-carboxylic acid (PubChem CID 81021082) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 4,4-dimethyl-2-pentylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-pentylcyclohexane-1-carboxylic acid
PubChem CID81021082
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name4,4-dimethyl-2-pentylcyclohexane-1-carboxylic acid
SMILESCCCCCC1CC(C)(C)CCC1C(=O)O
InChIInChI=1S/C14H26O2/c1-4-5-6-7-11-10-14(2,3)9-8-12(11)13(15)16/h11-12H,4-10H2,1-3H3,(H,15,16)
InChIKeyXUFRWNOXANAWHD-UHFFFAOYSA-N
XLogP4.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.09
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

2-hexyl-4,4-dimethylcyclohexane-1-carboxylic acid
CID 81021000
2-hexyl-4,4-dimethylcyclohexan-1-amine
CID 81013830
2-butan-2-yl-4,4-dimethylcyclohexane-1-carboxylic acid
CID 81020356
N-[(2-heptyl-4,4-dimethylcyclohexyl)methyl]cyclopropanamine
CID 81030361
2-(2-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 81021336
2-cyclopropyl-4,4-dimethylcyclohexane-1-carboxylic acid
CID 81020675
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
2-[(1-ethylpyrazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
CID 81021094
5,5-dimethyl-2-(2-methylpropyl)cyclohexane-1-carboxylic acid
CID 134223782
3-butylthiane-4-carboxylic acid
CID 84776980
2-pentyloxolane-3-carboxylic acid
CID 79368786

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-pentylcyclohexane-1-carboxylic acid?
The IUPAC name of 4,4-dimethyl-2-pentylcyclohexane-1-carboxylic acid (CID 81021082) is 4,4-dimethyl-2-pentylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4,4-dimethyl-2-pentylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4,4-dimethyl-2-pentylcyclohexane-1-carboxylic acid is CCCCCC1CC(C)(C)CCC1C(=O)O.
What is the InChIKey of 4,4-dimethyl-2-pentylcyclohexane-1-carboxylic acid?
The InChIKey is XUFRWNOXANAWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-4-5-6-7-11-10-14(2,3)9-8-12(11)13(15)16/h11-12H,4-10H2,1-3H3,(H,15,16).
What are the key properties of 4,4-dimethyl-2-pentylcyclohexane-1-carboxylic acid?
4,4-dimethyl-2-pentylcyclohexane-1-carboxylic acid has a molecular weight of 226.36 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-pentylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81021082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).