[2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-yl] acetate

C15H24O3 — CID 15601965

IUPAC[2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-yl] acetate
SMILESCC(=O)CCC1=C(C)C(OC(C)=O)CCC1(C)C
InChIInChI=1S/C15H24O3/c1-10(16)6-7-13-11(2)14(18-12(3)17)8-9-15(13,4)5/h14H,6-9H2,1-5H3
InChIKeySOSZBTALJSQORE-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.42
Rot. Bonds4

About [2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-yl] acetate

[2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-yl] acetate (PubChem CID 15601965) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is [2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-yl] acetate
PubChem CID15601965
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name[2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-yl] acetate
SMILESCC(=O)CCC1=C(C)C(OC(C)=O)CCC1(C)C
InChIInChI=1S/C15H24O3/c1-10(16)6-7-13-11(2)14(18-12(3)17)8-9-15(13,4)5/h14H,6-9H2,1-5H3
InChIKeySOSZBTALJSQORE-UHFFFAOYSA-N
XLogP3.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-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

1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
Carvyl palmitate
CID 73425517
3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one
CID 73354982
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 585112
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
CID 175173
Npc35233
CID 605626
2,6,6-Trimethylcyclohexenemethyl acetate
CID 524247
4,4-dimethyl-5,6,7,8-tetrahydro-1H-isochromen-3-one
CID 281861
(3aR,8bS)-8,8-dimethyl-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-2-one
CID 10608366
methyl (3S)-3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
CID 132010028
Benzopyran-3-carboxylic acid, (4H)-1-5,6,7,8-tetrahydro-2,4,4,7-tetramethyl-, ethyl ester
CID 140399
(3-Formyl-2,4,4-trimethylcyclohex-2-en-1-yl) acetate
CID 184626

Frequently Asked Questions

What is the IUPAC name of [2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-yl] acetate?
The IUPAC name of [2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-yl] acetate (CID 15601965) is [2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-yl] acetate?
The canonical SMILES for [2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-yl] acetate is CC(=O)CCC1=C(C)C(OC(C)=O)CCC1(C)C.
What is the InChIKey of [2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-yl] acetate?
The InChIKey is SOSZBTALJSQORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(16)6-7-13-11(2)14(18-12(3)17)8-9-15(13,4)5/h14H,6-9H2,1-5H3.
What are the key properties of [2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-yl] acetate?
[2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-yl] acetate has a molecular weight of 252.35 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 15601965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).