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

C29H52O2 — CID 18607517

IUPAC1-(4-butyl-4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCC1(C2(C(=O)O)CCCCC2)CCC(CCCC)(C2CCCCC2)CC1
InChIInChI=1S/C29H52O2/c1-3-5-7-12-18-28(29(26(30)31)19-13-9-14-20-29)23-21-27(22-24-28,17-6-4-2)25-15-10-8-11-16-25/h25H,3-24H2,1-2H3,(H,30,31)
InChIKeyHJRQHFBDGZMVRW-UHFFFAOYSA-N
MW432.73 g/mol
LogP9.31
Rot. Bonds11

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

1-(4-butyl-4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylic acid (PubChem CID 18607517) has the molecular formula C29H52O2 and a molecular weight of 432.73 g/mol. Its IUPAC name is 1-(4-butyl-4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-butyl-4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylic acid
PubChem CID18607517
Molecular FormulaC29H52O2
Molecular Weight432.73 g/mol
Exact Mass432.40
IUPAC Name1-(4-butyl-4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCC1(C2(C(=O)O)CCCCC2)CCC(CCCC)(C2CCCCC2)CC1
InChIInChI=1S/C29H52O2/c1-3-5-7-12-18-28(29(26(30)31)19-13-9-14-20-29)23-21-27(22-24-28,17-6-4-2)25-15-10-8-11-16-25/h25H,3-24H2,1-2H3,(H,30,31)
InChIKeyHJRQHFBDGZMVRW-UHFFFAOYSA-N
XLogP9.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.73
LogP ≤ 59.31
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-hexylcyclohexyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-butyl-4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylic acid (CID 18607517) is 1-(4-butyl-4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-butyl-4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-butyl-4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylic acid is CCCCCCC1(C2(C(=O)O)CCCCC2)CCC(CCCC)(C2CCCCC2)CC1.
What is the InChIKey of 1-(4-butyl-4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylic acid?
The InChIKey is HJRQHFBDGZMVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O2/c1-3-5-7-12-18-28(29(26(30)31)19-13-9-14-20-29)23-21-27(22-24-28,17-6-4-2)25-15-10-8-11-16-25/h25H,3-24H2,1-2H3,(H,30,31).
What are the key properties of 1-(4-butyl-4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylic acid?
1-(4-butyl-4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylic acid has a molecular weight of 432.73 g/mol, XLogP of 9.31, 11 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-hexylcyclohexyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 18607517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).