(1-ethenyl-2-oxocyclopent-3-en-1-yl) acetate

C9H10O3 — CID 14643753

IUPAC(1-ethenyl-2-oxocyclopent-3-en-1-yl) acetate
SMILESC=CC1(OC(C)=O)CC=CC1=O
InChIInChI=1S/C9H10O3/c1-3-9(12-7(2)10)6-4-5-8(9)11/h3-5H,1,6H2,2H3
InChIKeyMMHMZQTXGJQPGU-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.00
Rot. Bonds2

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

(1-ethenyl-2-oxocyclopent-3-en-1-yl) acetate (PubChem CID 14643753) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is (1-ethenyl-2-oxocyclopent-3-en-1-yl) acetate.

Molecular Properties

Compound Name(1-ethenyl-2-oxocyclopent-3-en-1-yl) acetate
PubChem CID14643753
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name(1-ethenyl-2-oxocyclopent-3-en-1-yl) acetate
SMILESC=CC1(OC(C)=O)CC=CC1=O
InChIInChI=1S/C9H10O3/c1-3-9(12-7(2)10)6-4-5-8(9)11/h3-5H,1,6H2,2H3
InChIKeyMMHMZQTXGJQPGU-UHFFFAOYSA-N
XLogP1.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.00
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-Acetoxy-6-methyl-2,4-cyclohexadienone
CID 10583181
6-Ethyl-6-methylpyran-2,5-dione
CID 18365712
6,6-Dimethylpyran-2,5-dione
CID 11018948
2-Allyl-2-acetoxy-cyclohexadienon
CID 12248392
6-Oxo-1-(propan-2-yl)cyclohexa-2,4-dien-1-yl acetate
CID 71380227
methyl (E)-4-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate
CID 100994425
6-Methyl-6-propan-2-ylpyran-2,5-dione
CID 135075553
6-Methyl-6-(2-methylpropyl)pyran-2,5-dione
CID 135075805
methyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)prop-2-enoate
CID 146018831
1,2,4-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 247777
5,5-Bis(prop-2-enyl)furan-2-one
CID 11412573
(2-Methyl-5-oxo-1-prop-2-enylcyclopent-3-en-1-yl) acetate
CID 20401211

Frequently Asked Questions

What is the IUPAC name of (1-ethenyl-2-oxocyclopent-3-en-1-yl) acetate?
The IUPAC name of (1-ethenyl-2-oxocyclopent-3-en-1-yl) acetate (CID 14643753) is (1-ethenyl-2-oxocyclopent-3-en-1-yl) acetate.
What is the SMILES notation for (1-ethenyl-2-oxocyclopent-3-en-1-yl) acetate?
The canonical SMILES for (1-ethenyl-2-oxocyclopent-3-en-1-yl) acetate is C=CC1(OC(C)=O)CC=CC1=O.
What is the InChIKey of (1-ethenyl-2-oxocyclopent-3-en-1-yl) acetate?
The InChIKey is MMHMZQTXGJQPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-3-9(12-7(2)10)6-4-5-8(9)11/h3-5H,1,6H2,2H3.
What are the key properties of (1-ethenyl-2-oxocyclopent-3-en-1-yl) acetate?
(1-ethenyl-2-oxocyclopent-3-en-1-yl) acetate has a molecular weight of 166.18 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethenyl-2-oxocyclopent-3-en-1-yl) acetate is sourced from PubChem (CID 14643753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).