1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate

C15H24O3 — CID 606010

IUPAC1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate
SMILESCCC(CC1=C(C)C(=O)CCC1(C)C)OC(C)=O
InChIInChI=1S/C15H24O3/c1-6-12(18-11(3)16)9-13-10(2)14(17)7-8-15(13,4)5/h12H,6-9H2,1-5H3
InChIKeyHPAMAFSQIHSUDS-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.42
Rot. Bonds4

About 1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate

1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate (PubChem CID 606010) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate.

Molecular Properties

Compound Name1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate
PubChem CID606010
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate
SMILESCCC(CC1=C(C)C(=O)CCC1(C)C)OC(C)=O
InChIInChI=1S/C15H24O3/c1-6-12(18-11(3)16)9-13-10(2)14(17)7-8-15(13,4)5/h12H,6-9H2,1-5H3
InChIKeyHPAMAFSQIHSUDS-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

Analyze 1-(2,6,6-trimethyl-3-oxocyclohexen-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

Ethyl 2,3,6,6-tetramethylcyclohex-2-ene-1-carboxylate
CID 166500
1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
2-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 20236378
[(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
CID 2752855
4-Carbethoxy-2-ethyl-3-methyl-2-cyclohexen-1-one
CID 100071
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
CID 175173
[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl] 3-methylbutanoate
CID 137639622
Ethyl 7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylate
CID 345332
methyl 2-[(8aR)-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]acetate
CID 794893
Ethyl 2,3-dimethyl-4-oxo-2-cyclohexene-1-carboxylate
CID 13445702
8a-Methyl-6-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl acetate
CID 317038
Ethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)acetate
CID 12426131

Frequently Asked Questions

What is the IUPAC name of 1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate?
The IUPAC name of 1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate (CID 606010) is 1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate.
What is the SMILES notation for 1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate?
The canonical SMILES for 1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate is CCC(CC1=C(C)C(=O)CCC1(C)C)OC(C)=O.
What is the InChIKey of 1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate?
The InChIKey is HPAMAFSQIHSUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-6-12(18-11(3)16)9-13-10(2)14(17)7-8-15(13,4)5/h12H,6-9H2,1-5H3.
What are the key properties of 1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate?
1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-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 1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate is sourced from PubChem (CID 606010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).