8-[3-cyclopropyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid

C24H42O2 — CID 91885511

IUPAC8-[3-cyclopropyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid
SMILESCC(C)CCC1=C(CC(C)CCCC(C)CC(=O)O)CCCC1C1CC1
InChIInChI=1S/C24H42O2/c1-17(2)11-14-23-21(9-6-10-22(23)20-12-13-20)15-18(3)7-5-8-19(4)16-24(25)26/h17-20,22H,5-16H2,1-4H3,(H,25,26)
InChIKeyMYXYRJCGZCEBDG-UHFFFAOYSA-N
MW362.60 g/mol
LogP7.24
Rot. Bonds12

About 8-[3-cyclopropyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid

8-[3-cyclopropyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid (PubChem CID 91885511) has the molecular formula C24H42O2 and a molecular weight of 362.60 g/mol. Its IUPAC name is 8-[3-cyclopropyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid.

Molecular Properties

Compound Name8-[3-cyclopropyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid
PubChem CID91885511
Molecular FormulaC24H42O2
Molecular Weight362.60 g/mol
Exact Mass362.32
IUPAC Name8-[3-cyclopropyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid
SMILESCC(C)CCC1=C(CC(C)CCCC(C)CC(=O)O)CCCC1C1CC1
InChIInChI=1S/C24H42O2/c1-17(2)11-14-23-21(9-6-10-22(23)20-12-13-20)15-18(3)7-5-8-19(4)16-24(25)26/h17-20,22H,5-16H2,1-4H3,(H,25,26)
InChIKeyMYXYRJCGZCEBDG-UHFFFAOYSA-N
XLogP7.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[3-cyclopropyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid?
The IUPAC name of 8-[3-cyclopropyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid (CID 91885511) is 8-[3-cyclopropyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid.
What is the SMILES notation for 8-[3-cyclopropyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid?
The canonical SMILES for 8-[3-cyclopropyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid is CC(C)CCC1=C(CC(C)CCCC(C)CC(=O)O)CCCC1C1CC1.
What is the InChIKey of 8-[3-cyclopropyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid?
The InChIKey is MYXYRJCGZCEBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O2/c1-17(2)11-14-23-21(9-6-10-22(23)20-12-13-20)15-18(3)7-5-8-19(4)16-24(25)26/h17-20,22H,5-16H2,1-4H3,(H,25,26).
What are the key properties of 8-[3-cyclopropyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid?
8-[3-cyclopropyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid has a molecular weight of 362.60 g/mol, XLogP of 7.24, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-cyclopropyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid is sourced from PubChem (CID 91885511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).