(1,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate

C9H12O3 — CID 11469298

IUPAC(1,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate
SMILESCC(=O)OC1(C)CC(C)=CC1=O
InChIInChI=1S/C9H12O3/c1-6-4-8(11)9(3,5-6)12-7(2)10/h4H,5H2,1-3H3
InChIKeyAQPBIFWIUGNDTH-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.23
Rot. Bonds1

About (1,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate

(1,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate (PubChem CID 11469298) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (1,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate.

Molecular Properties

Compound Name(1,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate
PubChem CID11469298
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(1,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate
SMILESCC(=O)OC1(C)CC(C)=CC1=O
InChIInChI=1S/C9H12O3/c1-6-4-8(11)9(3,5-6)12-7(2)10/h4H,5H2,1-3H3
InChIKeyAQPBIFWIUGNDTH-UHFFFAOYSA-N
XLogP1.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Ethoxy-2,5-dimethylcyclopent-2-en-1-one
CID 135014431
(5S)-5-ethoxy-2,5-dimethylcyclopent-2-en-1-one
CID 135014768
2-Cyclopenten-1-one, 5-(acetyloxy)-3-methyl-
CID 11309625
(2-Methyl-5-oxo-1-prop-2-enylcyclopent-3-en-1-yl) acetate
CID 20401211
(3,7-Dimethyl-2-oxooct-6-en-3-yl) acetate
CID 85740571
5-Acetyl-5-(2-methylprop-2-enyl)furan-2-one
CID 89028606
(1-Acetyl-4-methylcyclohex-3-en-1-yl) acetate
CID 101526883
(1-Methyl-2-oxocyclohex-3-en-1-yl) acetate
CID 132085062
(1,3-Dimethyl-2-oxocyclohex-3-en-1-yl) acetate
CID 145395489
(1-Acetyl-4-methylcyclohex-3-en-1-yl) pentanoate
CID 155474130
[(1R)-1-acetyl-4-methylcyclohex-3-en-1-yl] acetate
CID 155574078
[(1S)-1-acetyl-4-methylcyclohex-3-en-1-yl] acetate
CID 155574099

Frequently Asked Questions

What is the IUPAC name of (1,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate?
The IUPAC name of (1,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate (CID 11469298) is (1,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate.
What is the SMILES notation for (1,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate?
The canonical SMILES for (1,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate is CC(=O)OC1(C)CC(C)=CC1=O.
What is the InChIKey of (1,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate?
The InChIKey is AQPBIFWIUGNDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-4-8(11)9(3,5-6)12-7(2)10/h4H,5H2,1-3H3.
What are the key properties of (1,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate?
(1,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate has a molecular weight of 168.19 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate is sourced from PubChem (CID 11469298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).