4-(2,6,6-trimethylcyclohexen-1-yl)butanoic acid

C13H22O2 — CID 606866

IUPAC4-(2,6,6-trimethylcyclohexen-1-yl)butanoic acid
SMILESCC1=C(CCCC(=O)O)C(C)(C)CCC1
InChIInChI=1S/C13H22O2/c1-10-6-5-9-13(2,3)11(10)7-4-8-12(14)15/h4-9H2,1-3H3,(H,14,15)
InChIKeyBGADGHSOFNIDPF-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.77
Rot. Bonds4

About 4-(2,6,6-trimethylcyclohexen-1-yl)butanoic acid

4-(2,6,6-trimethylcyclohexen-1-yl)butanoic acid (PubChem CID 606866) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-(2,6,6-trimethylcyclohexen-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(2,6,6-trimethylcyclohexen-1-yl)butanoic acid
PubChem CID606866
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name4-(2,6,6-trimethylcyclohexen-1-yl)butanoic acid
SMILESCC1=C(CCCC(=O)O)C(C)(C)CCC1
InChIInChI=1S/C13H22O2/c1-10-6-5-9-13(2,3)11(10)7-4-8-12(14)15/h4-9H2,1-3H3,(H,14,15)
InChIKeyBGADGHSOFNIDPF-UHFFFAOYSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(1-Methylethyl)-3-cyclohexene-1-carboxylic acid
CID 62117
2,6,6-Trimethylcyclohexene-1-carboxylic acid
CID 3013889
Methyl 1-methyl-3-(4-methyl-3-pentenyl)-3-cyclohexene-1-carboxylate
CID 103426
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, methyl ester
CID 89480
2,4,4-Trimethyl-1-cyclohexene-1-carboxylic acid
CID 11095026
Alpha-(4-isobutyl(cyclohexen-1-yl))propionic acid
CID 118107
1-Cyclohexeneacetic acid, alpha-ethyl-4-isobutyl-, dl-
CID 118108
1-Cyclohexene-1-acetic acid, alpha-methyl-4-(1-methylcyclopentyl)-
CID 206760
1-Cyclohexene-1-acetic acid, alpha-methyl-4-(1-methylcyclohexyl)-
CID 206839
1-Cyclohexene-1-acetic acid, alpha,alpha-dimethyl-4-(2-methylpropyl)-, (+-)-
CID 3039525
3,4-Dimethyl-cyclohex-3-enecarboxylic acid
CID 11457803
1,3,4-Trimethylcyclohex-3-ene-1-carboxylic acid
CID 85968414

Frequently Asked Questions

What is the IUPAC name of 4-(2,6,6-trimethylcyclohexen-1-yl)butanoic acid?
The IUPAC name of 4-(2,6,6-trimethylcyclohexen-1-yl)butanoic acid (CID 606866) is 4-(2,6,6-trimethylcyclohexen-1-yl)butanoic acid.
What is the SMILES notation for 4-(2,6,6-trimethylcyclohexen-1-yl)butanoic acid?
The canonical SMILES for 4-(2,6,6-trimethylcyclohexen-1-yl)butanoic acid is CC1=C(CCCC(=O)O)C(C)(C)CCC1.
What is the InChIKey of 4-(2,6,6-trimethylcyclohexen-1-yl)butanoic acid?
The InChIKey is BGADGHSOFNIDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-10-6-5-9-13(2,3)11(10)7-4-8-12(14)15/h4-9H2,1-3H3,(H,14,15).
What are the key properties of 4-(2,6,6-trimethylcyclohexen-1-yl)butanoic acid?
4-(2,6,6-trimethylcyclohexen-1-yl)butanoic acid has a molecular weight of 210.32 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6,6-trimethylcyclohexen-1-yl)butanoic acid is sourced from PubChem (CID 606866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).