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

C23H42O2 — CID 91885378

IUPAC8-[3-ethyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid
SMILESCCC1CCCC(CC(C)CCCC(C)CC(=O)O)=C1CCC(C)C
InChIInChI=1S/C23H42O2/c1-6-20-11-8-12-21(22(20)14-13-17(2)3)15-18(4)9-7-10-19(5)16-23(24)25/h17-20H,6-16H2,1-5H3,(H,24,25)
InChIKeyAVZXAQWFSRLZGG-UHFFFAOYSA-N
MW350.59 g/mol
LogP7.24
Rot. Bonds12

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

8-[3-ethyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid (PubChem CID 91885378) has the molecular formula C23H42O2 and a molecular weight of 350.59 g/mol. Its IUPAC name is 8-[3-ethyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid.

Molecular Properties

Compound Name8-[3-ethyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid
PubChem CID91885378
Molecular FormulaC23H42O2
Molecular Weight350.59 g/mol
Exact Mass350.32
IUPAC Name8-[3-ethyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid
SMILESCCC1CCCC(CC(C)CCCC(C)CC(=O)O)=C1CCC(C)C
InChIInChI=1S/C23H42O2/c1-6-20-11-8-12-21(22(20)14-13-17(2)3)15-18(4)9-7-10-19(5)16-23(24)25/h17-20H,6-16H2,1-5H3,(H,24,25)
InChIKeyAVZXAQWFSRLZGG-UHFFFAOYSA-N
XLogP7.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.59
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-ethyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid?
The IUPAC name of 8-[3-ethyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid (CID 91885378) is 8-[3-ethyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid.
What is the SMILES notation for 8-[3-ethyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid?
The canonical SMILES for 8-[3-ethyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid is CCC1CCCC(CC(C)CCCC(C)CC(=O)O)=C1CCC(C)C.
What is the InChIKey of 8-[3-ethyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid?
The InChIKey is AVZXAQWFSRLZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O2/c1-6-20-11-8-12-21(22(20)14-13-17(2)3)15-18(4)9-7-10-19(5)16-23(24)25/h17-20H,6-16H2,1-5H3,(H,24,25).
What are the key properties of 8-[3-ethyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid?
8-[3-ethyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid has a molecular weight of 350.59 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-ethyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid is sourced from PubChem (CID 91885378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).