4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl acetate

C15H26O2 — CID 586024

IUPAC4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl acetate
SMILESCC(=O)OC(C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C15H26O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h12H,6-10H2,1-5H3
InChIKeyPSEPWYXAIAKJJV-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.24
Rot. Bonds4

About 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl acetate

4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl acetate (PubChem CID 586024) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl acetate.

Molecular Properties

Compound Name4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl acetate
PubChem CID586024
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl acetate
SMILESCC(=O)OC(C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C15H26O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h12H,6-10H2,1-5H3
InChIKeyPSEPWYXAIAKJJV-UHFFFAOYSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6,6-Trimethylcyclohexenemethyl acetate
CID 524247
Acetic acid, (1,2,3,4,5,6,7,8-octahydro-3,8,8-trimethylnaphth-2-yl)methyl ester
CID 540132
[(2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate
CID 102187216
2,6,6-Trimethylcyclohept-1-en-1-yl acetate
CID 277458
alpha-(1,1-Dimethylethyl)-2,4,6-trimethylcyclohex-3-ene-1-methyl acetate
CID 25076611
Acetic acid, 1-methyl-3-(2,6,6-trimethylcyclohex-2-enyl)propyl ester
CID 564771
beta-Cyclolavandulyl acetate
CID 91750003
beta-Cyclolavandulyl propionate
CID 91750005
Acetic acid, 4a-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl ester
CID 583593
(R)-4-ethynyl-3,5,5-trimethyl-3-cyclohexen-1-yl acetate
CID 11264226
[4-Hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-ynyl] acetate
CID 19736366
1-(12-Acetoxydodecyl)-2,6,6-trimethyl-1-cyclohexene
CID 21999134

Frequently Asked Questions

What is the IUPAC name of 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl acetate?
The IUPAC name of 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl acetate (CID 586024) is 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl acetate.
What is the SMILES notation for 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl acetate?
The canonical SMILES for 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl acetate is CC(=O)OC(C)CCC1=C(C)CCCC1(C)C.
What is the InChIKey of 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl acetate?
The InChIKey is PSEPWYXAIAKJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h12H,6-10H2,1-5H3.
What are the key properties of 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl acetate?
4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl acetate has a molecular weight of 238.37 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl acetate is sourced from PubChem (CID 586024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).