(1-ethenyl-2,3,4-trimethyl-5-oxocyclopent-3-en-1-yl) acetate

C12H16O3 — CID 14643756

IUPAC(1-ethenyl-2,3,4-trimethyl-5-oxocyclopent-3-en-1-yl) acetate
SMILESC=CC1(OC(C)=O)C(=O)C(C)=C(C)C1C
InChIInChI=1S/C12H16O3/c1-6-12(15-10(5)13)9(4)7(2)8(3)11(12)14/h6,9H,1H2,2-5H3
InChIKeyZFVWZOUPVJFQLV-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.03
Rot. Bonds2

About (1-ethenyl-2,3,4-trimethyl-5-oxocyclopent-3-en-1-yl) acetate

(1-ethenyl-2,3,4-trimethyl-5-oxocyclopent-3-en-1-yl) acetate (PubChem CID 14643756) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1-ethenyl-2,3,4-trimethyl-5-oxocyclopent-3-en-1-yl) acetate.

Molecular Properties

Compound Name(1-ethenyl-2,3,4-trimethyl-5-oxocyclopent-3-en-1-yl) acetate
PubChem CID14643756
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1-ethenyl-2,3,4-trimethyl-5-oxocyclopent-3-en-1-yl) acetate
SMILESC=CC1(OC(C)=O)C(=O)C(C)=C(C)C1C
InChIInChI=1S/C12H16O3/c1-6-12(15-10(5)13)9(4)7(2)8(3)11(12)14/h6,9H,1H2,2-5H3
InChIKeyZFVWZOUPVJFQLV-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.03
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
[(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-but-2-enoate
CID 162854298
5-Acetyl-5-(2-methylprop-2-enyl)furan-2-one
CID 89028606
(1,4-Dimethyl-2-oxocyclopent-3-en-1-yl) acetate
CID 11469298
[(1S,6S)-1,4,6-trimethyl-2-oxocyclohex-3-en-1-yl] acetate
CID 11788823
(1,4,6-Trimethyl-2-oxocyclohex-3-en-1-yl) acetate
CID 12117206
(1-Ethenyl-3,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate
CID 14643762
1-Methyl-2-oxo-5-(prop-2-en-1-yl)cyclopent-3-en-1-yl acetate
CID 71329335
(1-Ethyl-4-methyl-2-oxocyclopent-3-en-1-yl) acetate
CID 85875889
(1,2,3,4-Tetramethyl-5-oxocyclopent-3-en-1-yl) acetate
CID 85875896
(1,3,4-Trimethyl-2-oxocyclopent-3-en-1-yl) acetate
CID 86093663
5-Acetyl-5-butylfuran-2-one
CID 86150789

Frequently Asked Questions

What is the IUPAC name of (1-ethenyl-2,3,4-trimethyl-5-oxocyclopent-3-en-1-yl) acetate?
The IUPAC name of (1-ethenyl-2,3,4-trimethyl-5-oxocyclopent-3-en-1-yl) acetate (CID 14643756) is (1-ethenyl-2,3,4-trimethyl-5-oxocyclopent-3-en-1-yl) acetate.
What is the SMILES notation for (1-ethenyl-2,3,4-trimethyl-5-oxocyclopent-3-en-1-yl) acetate?
The canonical SMILES for (1-ethenyl-2,3,4-trimethyl-5-oxocyclopent-3-en-1-yl) acetate is C=CC1(OC(C)=O)C(=O)C(C)=C(C)C1C.
What is the InChIKey of (1-ethenyl-2,3,4-trimethyl-5-oxocyclopent-3-en-1-yl) acetate?
The InChIKey is ZFVWZOUPVJFQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-6-12(15-10(5)13)9(4)7(2)8(3)11(12)14/h6,9H,1H2,2-5H3.
What are the key properties of (1-ethenyl-2,3,4-trimethyl-5-oxocyclopent-3-en-1-yl) acetate?
(1-ethenyl-2,3,4-trimethyl-5-oxocyclopent-3-en-1-yl) acetate has a molecular weight of 208.26 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethenyl-2,3,4-trimethyl-5-oxocyclopent-3-en-1-yl) acetate is sourced from PubChem (CID 14643756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).