4,4-dihexylcyclohexane-1-carboxylic acid

C19H36O2 — CID 142634765

IUPAC4,4-dihexylcyclohexane-1-carboxylic acid
SMILESCCCCCCC1(CCCCCC)CCC(C(=O)O)CC1
InChIInChI=1S/C19H36O2/c1-3-5-7-9-13-19(14-10-8-6-4-2)15-11-17(12-16-19)18(20)21/h17H,3-16H2,1-2H3,(H,20,21)
InChIKeyFOXDLTCHQQHXHT-UHFFFAOYSA-N
MW296.50 g/mol
LogP6.19
Rot. Bonds11

About 4,4-dihexylcyclohexane-1-carboxylic acid

4,4-dihexylcyclohexane-1-carboxylic acid (PubChem CID 142634765) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is 4,4-dihexylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4,4-dihexylcyclohexane-1-carboxylic acid
PubChem CID142634765
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Name4,4-dihexylcyclohexane-1-carboxylic acid
SMILESCCCCCCC1(CCCCCC)CCC(C(=O)O)CC1
InChIInChI=1S/C19H36O2/c1-3-5-7-9-13-19(14-10-8-6-4-2)15-11-17(12-16-19)18(20)21/h17H,3-16H2,1-2H3,(H,20,21)
InChIKeyFOXDLTCHQQHXHT-UHFFFAOYSA-N
XLogP6.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 56.19
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

cyclohexane-1,4-dicarboxylic acid;octane
CID 174889638
3-[1-(2-carboxyethyl)-4,4-dioctadecylcyclohexyl]propanoic acid
CID 139787373
1-dodecylpiperidine-4-carboxylic acid
CID 62064821
1-octylpiperidine-4-carboxylic acid
CID 14745626
cyclopropanecarboxylic acid;decan-1-amine
CID 157428816
2-(1-dodecylcyclopropyl)acetic acid
CID 21495392
4-(1-hexylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262482
1,1-dioctylcyclopentane
CID 54295272
1,1-dihexadecylcyclopentane
CID 141255150
1,1-di(nonyl)cyclopentane
CID 154318487
4-heptylcyclohexane-1-carboxylic acid;hydrochloride
CID 70374677
(4-tert-butyl-1-octylcyclohexyl)methanol
CID 66026572

Frequently Asked Questions

What is the IUPAC name of 4,4-dihexylcyclohexane-1-carboxylic acid?
The IUPAC name of 4,4-dihexylcyclohexane-1-carboxylic acid (CID 142634765) is 4,4-dihexylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4,4-dihexylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4,4-dihexylcyclohexane-1-carboxylic acid is CCCCCCC1(CCCCCC)CCC(C(=O)O)CC1.
What is the InChIKey of 4,4-dihexylcyclohexane-1-carboxylic acid?
The InChIKey is FOXDLTCHQQHXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-3-5-7-9-13-19(14-10-8-6-4-2)15-11-17(12-16-19)18(20)21/h17H,3-16H2,1-2H3,(H,20,21).
What are the key properties of 4,4-dihexylcyclohexane-1-carboxylic acid?
4,4-dihexylcyclohexane-1-carboxylic acid has a molecular weight of 296.50 g/mol, XLogP of 6.19, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dihexylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 142634765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).