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

C30H54O2 — CID 18607516

IUPAC1-(4-butyl-4-cyclohexyl-1-heptylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCC1(C2(C(=O)O)CCCCC2)CCC(CCCC)(C2CCCCC2)CC1
InChIInChI=1S/C30H54O2/c1-3-5-7-8-13-19-29(30(27(31)32)20-14-10-15-21-30)24-22-28(23-25-29,18-6-4-2)26-16-11-9-12-17-26/h26H,3-25H2,1-2H3,(H,31,32)
InChIKeyNJMKOCOCSBFGJY-UHFFFAOYSA-N
MW446.76 g/mol
LogP9.70
Rot. Bonds12

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

1-(4-butyl-4-cyclohexyl-1-heptylcyclohexyl)cyclohexane-1-carboxylic acid (PubChem CID 18607516) has the molecular formula C30H54O2 and a molecular weight of 446.76 g/mol. Its IUPAC name is 1-(4-butyl-4-cyclohexyl-1-heptylcyclohexyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-butyl-4-cyclohexyl-1-heptylcyclohexyl)cyclohexane-1-carboxylic acid
PubChem CID18607516
Molecular FormulaC30H54O2
Molecular Weight446.76 g/mol
Exact Mass446.41
IUPAC Name1-(4-butyl-4-cyclohexyl-1-heptylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCC1(C2(C(=O)O)CCCCC2)CCC(CCCC)(C2CCCCC2)CC1
InChIInChI=1S/C30H54O2/c1-3-5-7-8-13-19-29(30(27(31)32)20-14-10-15-21-30)24-22-28(23-25-29,18-6-4-2)26-16-11-9-12-17-26/h26H,3-25H2,1-2H3,(H,31,32)
InChIKeyNJMKOCOCSBFGJY-UHFFFAOYSA-N
XLogP9.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.76
LogP ≤ 59.70
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

1-(4-cyclohexyl-1-decyl-4-methylcyclohexyl)cyclohexane-1-carboxylic acid
CID 18607559
1-(4-cyclohexyl-1,4-dipropylcyclohexyl)cyclohexane-1-carboxylic acid
CID 18607602
1-butyl-1-cycloheptylcycloheptane
CID 140610618
1-butyl-1-cyclohexyl-4-methylcyclohexane
CID 139676896
1-cyclopropyl-1-pentylcyclopropane
CID 173187185
2-(1-tetradecylcyclohexyl)acetic acid
CID 172766747
4-butyl-4-cyclohexylcyclohexane-1-carbonitrile
CID 143135178
1-octylcyclononane-1-carboxylic acid
CID 71245674
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
propyl 1-(4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylate
CID 70446594
decyl 1-(4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylate
CID 70447481
pentyl 1-(4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylate
CID 70446547

Frequently Asked Questions

What is the IUPAC name of 1-(4-butyl-4-cyclohexyl-1-heptylcyclohexyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-butyl-4-cyclohexyl-1-heptylcyclohexyl)cyclohexane-1-carboxylic acid (CID 18607516) is 1-(4-butyl-4-cyclohexyl-1-heptylcyclohexyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-butyl-4-cyclohexyl-1-heptylcyclohexyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-butyl-4-cyclohexyl-1-heptylcyclohexyl)cyclohexane-1-carboxylic acid is CCCCCCCC1(C2(C(=O)O)CCCCC2)CCC(CCCC)(C2CCCCC2)CC1.
What is the InChIKey of 1-(4-butyl-4-cyclohexyl-1-heptylcyclohexyl)cyclohexane-1-carboxylic acid?
The InChIKey is NJMKOCOCSBFGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O2/c1-3-5-7-8-13-19-29(30(27(31)32)20-14-10-15-21-30)24-22-28(23-25-29,18-6-4-2)26-16-11-9-12-17-26/h26H,3-25H2,1-2H3,(H,31,32).
What are the key properties of 1-(4-butyl-4-cyclohexyl-1-heptylcyclohexyl)cyclohexane-1-carboxylic acid?
1-(4-butyl-4-cyclohexyl-1-heptylcyclohexyl)cyclohexane-1-carboxylic acid has a molecular weight of 446.76 g/mol, XLogP of 9.70, 12 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-heptylcyclohexyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 18607516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).