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

C11H14O3 — CID 14643762

IUPAC(1-ethenyl-3,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate
SMILESC=CC1(OC(C)=O)CC(C)=C(C)C1=O
InChIInChI=1S/C11H14O3/c1-5-11(14-9(4)12)6-7(2)8(3)10(11)13/h5H,1,6H2,2-4H3
InChIKeyGIANTDSCOJRHQW-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.78
Rot. Bonds2

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

(1-ethenyl-3,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate (PubChem CID 14643762) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (1-ethenyl-3,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate.

Molecular Properties

Compound Name(1-ethenyl-3,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate
PubChem CID14643762
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(1-ethenyl-3,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate
SMILESC=CC1(OC(C)=O)CC(C)=C(C)C1=O
InChIInChI=1S/C11H14O3/c1-5-11(14-9(4)12)6-7(2)8(3)10(11)13/h5H,1,6H2,2-4H3
InChIKeyGIANTDSCOJRHQW-UHFFFAOYSA-N
XLogP1.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Methyl-6-(2-methylpropyl)pyran-2,5-dione
CID 135075805
5-Acetyl-5-(2-methylprop-2-enyl)furan-2-one
CID 89028606
(1-Methyl-2-oxocyclohex-3-en-1-yl) acetate
CID 132085062
6,6-Diethyl-3,4-dimethylpyran-2,5-dione
CID 139821659
(1,3-Dimethyl-2-oxocyclohex-3-en-1-yl) acetate
CID 145395489
(1,4-Dimethyl-2-oxocyclopent-3-en-1-yl) acetate
CID 11469298
(1-Ethenyl-2-oxocyclopent-3-en-1-yl) acetate
CID 14643753
(2-Chloro-1-ethenyl-3,4-dimethyl-5-oxocyclopent-3-en-1-yl) acetate
CID 14643754
[(1R,2S)-2-chloro-1-ethenyl-3,4-dimethyl-5-oxocyclopent-3-en-1-yl] acetate
CID 14643755
(1-Ethenyl-2,3,4-trimethyl-5-oxocyclopent-3-en-1-yl) acetate
CID 14643756
1-Oxaspiro[4.5]deca-3,7-diene-2,6-dione
CID 15059655
1-(3-Butenyl)-6-oxo-2,4-cyclohexadien-1-yl acetate
CID 24971612

Frequently Asked Questions

What is the IUPAC name of (1-ethenyl-3,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate?
The IUPAC name of (1-ethenyl-3,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate (CID 14643762) is (1-ethenyl-3,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate.
What is the SMILES notation for (1-ethenyl-3,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate?
The canonical SMILES for (1-ethenyl-3,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate is C=CC1(OC(C)=O)CC(C)=C(C)C1=O.
What is the InChIKey of (1-ethenyl-3,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate?
The InChIKey is GIANTDSCOJRHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-5-11(14-9(4)12)6-7(2)8(3)10(11)13/h5H,1,6H2,2-4H3.
What are the key properties of (1-ethenyl-3,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate?
(1-ethenyl-3,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate has a molecular weight of 194.23 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethenyl-3,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate is sourced from PubChem (CID 14643762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).