4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate

C15H24O3 — CID 22161043

IUPAC4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate
SMILESCC(=O)OC(C)CCC1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C15H24O3/c1-10(18-12(3)16)6-7-13-11(2)14(17)8-9-15(13,4)5/h10H,6-9H2,1-5H3
InChIKeyITKHQGXAXXVHBJ-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.42
Rot. Bonds4

About 4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate

4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate (PubChem CID 22161043) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate.

Molecular Properties

Compound Name4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate
PubChem CID22161043
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate
SMILESCC(=O)OC(C)CCC1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C15H24O3/c1-10(18-12(3)16)6-7-13-11(2)14(17)8-9-15(13,4)5/h10H,6-9H2,1-5H3
InChIKeyITKHQGXAXXVHBJ-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

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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-Cyclohexen-1-one, 3-(3-hydroxybutyl)-2,4,4-trimethyl-
CID 520295
2-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 20236378
3-[(3S)-3-hydroxybutyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 14086374
Stearoyldelicone
CID 15834292
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 2,3-dimethyl-4-oxo-2-cyclohexene-1-carboxylate
CID 13445702
Ethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)acetate
CID 12426131
(3-Formyl-2,4,4-trimethylcyclohex-2-en-1-yl) acetate
CID 184626

Frequently Asked Questions

What is the IUPAC name of 4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate?
The IUPAC name of 4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate (CID 22161043) is 4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate.
What is the SMILES notation for 4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate?
The canonical SMILES for 4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate is CC(=O)OC(C)CCC1=C(C)C(=O)CCC1(C)C.
What is the InChIKey of 4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate?
The InChIKey is ITKHQGXAXXVHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(18-12(3)16)6-7-13-11(2)14(17)8-9-15(13,4)5/h10H,6-9H2,1-5H3.
What are the key properties of 4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate?
4-(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 4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate is sourced from PubChem (CID 22161043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).