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

C28H50O2 — CID 18607520

IUPAC1-(4-butyl-4-cyclohexyl-1-pentylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCCCC1(C2(C(=O)O)CCCCC2)CCC(CCCC)(C2CCCCC2)CC1
InChIInChI=1S/C28H50O2/c1-3-5-11-17-27(28(25(29)30)18-12-8-13-19-28)22-20-26(21-23-27,16-6-4-2)24-14-9-7-10-15-24/h24H,3-23H2,1-2H3,(H,29,30)
InChIKeyVDLIHFPFJGCPDJ-UHFFFAOYSA-N
MW418.71 g/mol
LogP8.92
Rot. Bonds10

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

1-(4-butyl-4-cyclohexyl-1-pentylcyclohexyl)cyclohexane-1-carboxylic acid (PubChem CID 18607520) has the molecular formula C28H50O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is 1-(4-butyl-4-cyclohexyl-1-pentylcyclohexyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-butyl-4-cyclohexyl-1-pentylcyclohexyl)cyclohexane-1-carboxylic acid
PubChem CID18607520
Molecular FormulaC28H50O2
Molecular Weight418.71 g/mol
Exact Mass418.38
IUPAC Name1-(4-butyl-4-cyclohexyl-1-pentylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCCCC1(C2(C(=O)O)CCCCC2)CCC(CCCC)(C2CCCCC2)CC1
InChIInChI=1S/C28H50O2/c1-3-5-11-17-27(28(25(29)30)18-12-8-13-19-28)22-20-26(21-23-27,16-6-4-2)24-14-9-7-10-15-24/h24H,3-23H2,1-2H3,(H,29,30)
InChIKeyVDLIHFPFJGCPDJ-UHFFFAOYSA-N
XLogP8.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 58.92
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-pentylcyclohexyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-butyl-4-cyclohexyl-1-pentylcyclohexyl)cyclohexane-1-carboxylic acid (CID 18607520) is 1-(4-butyl-4-cyclohexyl-1-pentylcyclohexyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-butyl-4-cyclohexyl-1-pentylcyclohexyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-butyl-4-cyclohexyl-1-pentylcyclohexyl)cyclohexane-1-carboxylic acid is CCCCCC1(C2(C(=O)O)CCCCC2)CCC(CCCC)(C2CCCCC2)CC1.
What is the InChIKey of 1-(4-butyl-4-cyclohexyl-1-pentylcyclohexyl)cyclohexane-1-carboxylic acid?
The InChIKey is VDLIHFPFJGCPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O2/c1-3-5-11-17-27(28(25(29)30)18-12-8-13-19-28)22-20-26(21-23-27,16-6-4-2)24-14-9-7-10-15-24/h24H,3-23H2,1-2H3,(H,29,30).
What are the key properties of 1-(4-butyl-4-cyclohexyl-1-pentylcyclohexyl)cyclohexane-1-carboxylic acid?
1-(4-butyl-4-cyclohexyl-1-pentylcyclohexyl)cyclohexane-1-carboxylic acid has a molecular weight of 418.71 g/mol, XLogP of 8.92, 10 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-pentylcyclohexyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 18607520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).