1-(4-butyl-4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylic acid

C31H56O2 — CID 18607519

IUPAC1-(4-butyl-4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCC1(C2(C(=O)O)CCCCC2)CCC(CCCC)(C2CCCCC2)CC1
InChIInChI=1S/C31H56O2/c1-3-5-7-8-9-14-20-30(31(28(32)33)21-15-11-16-22-31)25-23-29(24-26-30,19-6-4-2)27-17-12-10-13-18-27/h27H,3-26H2,1-2H3,(H,32,33)
InChIKeyHNJXSLPPBXVSDB-UHFFFAOYSA-N
MW460.79 g/mol
LogP10.09
Rot. Bonds13

About 1-(4-butyl-4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylic acid

1-(4-butyl-4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylic acid (PubChem CID 18607519) has the molecular formula C31H56O2 and a molecular weight of 460.79 g/mol. Its IUPAC name is 1-(4-butyl-4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-butyl-4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylic acid
PubChem CID18607519
Molecular FormulaC31H56O2
Molecular Weight460.79 g/mol
Exact Mass460.43
IUPAC Name1-(4-butyl-4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCC1(C2(C(=O)O)CCCCC2)CCC(CCCC)(C2CCCCC2)CC1
InChIInChI=1S/C31H56O2/c1-3-5-7-8-9-14-20-30(31(28(32)33)21-15-11-16-22-31)25-23-29(24-26-30,19-6-4-2)27-17-12-10-13-18-27/h27H,3-26H2,1-2H3,(H,32,33)
InChIKeyHNJXSLPPBXVSDB-UHFFFAOYSA-N
XLogP10.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.79
LogP ≤ 510.09
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-butyl-4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-butyl-4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylic acid (CID 18607519) is 1-(4-butyl-4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-butyl-4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-butyl-4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylic acid is CCCCCCCCC1(C2(C(=O)O)CCCCC2)CCC(CCCC)(C2CCCCC2)CC1.
What is the InChIKey of 1-(4-butyl-4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylic acid?
The InChIKey is HNJXSLPPBXVSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O2/c1-3-5-7-8-9-14-20-30(31(28(32)33)21-15-11-16-22-31)25-23-29(24-26-30,19-6-4-2)27-17-12-10-13-18-27/h27H,3-26H2,1-2H3,(H,32,33).
What are the key properties of 1-(4-butyl-4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylic acid?
1-(4-butyl-4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylic acid has a molecular weight of 460.79 g/mol, XLogP of 10.09, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butyl-4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 18607519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).