3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohexen-1-yl]octanoic acid

C24H44O2 — CID 91885379

IUPAC3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohexen-1-yl]octanoic acid
SMILESCC(C)CCC1=C(CC(C)CCCC(C)CC(=O)O)CCCC1C(C)C
InChIInChI=1S/C24H44O2/c1-17(2)13-14-23-21(11-8-12-22(23)18(3)4)15-19(5)9-7-10-20(6)16-24(25)26/h17-20,22H,7-16H2,1-6H3,(H,25,26)
InChIKeyFIYZLUPTFDALOZ-UHFFFAOYSA-N
MW364.61 g/mol
LogP7.48
Rot. Bonds12

About 3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohexen-1-yl]octanoic acid

3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohexen-1-yl]octanoic acid (PubChem CID 91885379) has the molecular formula C24H44O2 and a molecular weight of 364.61 g/mol. Its IUPAC name is 3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohexen-1-yl]octanoic acid.

Molecular Properties

Compound Name3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohexen-1-yl]octanoic acid
PubChem CID91885379
Molecular FormulaC24H44O2
Molecular Weight364.61 g/mol
Exact Mass364.33
IUPAC Name3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohexen-1-yl]octanoic acid
SMILESCC(C)CCC1=C(CC(C)CCCC(C)CC(=O)O)CCCC1C(C)C
InChIInChI=1S/C24H44O2/c1-17(2)13-14-23-21(11-8-12-22(23)18(3)4)15-19(5)9-7-10-20(6)16-24(25)26/h17-20,22H,7-16H2,1-6H3,(H,25,26)
InChIKeyFIYZLUPTFDALOZ-UHFFFAOYSA-N
XLogP7.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.61
LogP ≤ 57.48
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 3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohexen-1-yl]octanoic acid?
The IUPAC name of 3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohexen-1-yl]octanoic acid (CID 91885379) is 3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohexen-1-yl]octanoic acid.
What is the SMILES notation for 3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohexen-1-yl]octanoic acid?
The canonical SMILES for 3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohexen-1-yl]octanoic acid is CC(C)CCC1=C(CC(C)CCCC(C)CC(=O)O)CCCC1C(C)C.
What is the InChIKey of 3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohexen-1-yl]octanoic acid?
The InChIKey is FIYZLUPTFDALOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O2/c1-17(2)13-14-23-21(11-8-12-22(23)18(3)4)15-19(5)9-7-10-20(6)16-24(25)26/h17-20,22H,7-16H2,1-6H3,(H,25,26).
What are the key properties of 3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohexen-1-yl]octanoic acid?
3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohexen-1-yl]octanoic acid has a molecular weight of 364.61 g/mol, XLogP of 7.48, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohexen-1-yl]octanoic acid is sourced from PubChem (CID 91885379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).