[(E)-4-oxopent-2-enyl] acetate

C7H10O3 — CID 12561701

IUPAC[(E)-4-oxopent-2-enyl] acetate
SMILESCC(=O)/C=C/COC(C)=O
InChIInChI=1S/C7H10O3/c1-6(8)4-3-5-10-7(2)9/h3-4H,5H2,1-2H3/b4-3+
InChIKeyPIDGCJHZYKJRRE-ONEGZZNKSA-N
MW142.15 g/mol
LogP0.69
Rot. Bonds3

About [(E)-4-oxopent-2-enyl] acetate

[(E)-4-oxopent-2-enyl] acetate (PubChem CID 12561701) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is [(E)-4-oxopent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-oxopent-2-enyl] acetate
PubChem CID12561701
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name[(E)-4-oxopent-2-enyl] acetate
SMILESCC(=O)/C=C/COC(C)=O
InChIInChI=1S/C7H10O3/c1-6(8)4-3-5-10-7(2)9/h3-4H,5H2,1-2H3/b4-3+
InChIKeyPIDGCJHZYKJRRE-ONEGZZNKSA-N
XLogP0.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxy-2-pentenoic acid gamma-lactone
CID 11558
Ethyl (E)-2-heptenoate
CID 5358363
2-Butenoic acid, ethyl ester
CID 12191
Ethyl trans-2-hexenoate
CID 5364778
3-Hexenyl-2-butenoate, (2E,3Z)-
CID 16220110
Ethyl trans-crotonate
CID 429065
3-Hexenyl 2-hexenoate, (3Z,2E)-
CID 5367679
5-ethyl-2(5H)-furanone
CID 16997
Methyl 2-hexenoate
CID 61310
Ethyl 2-octenoate, (2E)-
CID 5364399
Parasorbic acid
CID 441575
Methyl 2-hexenoate, (2E)-
CID 5364409

Frequently Asked Questions

What is the IUPAC name of [(E)-4-oxopent-2-enyl] acetate?
The IUPAC name of [(E)-4-oxopent-2-enyl] acetate (CID 12561701) is [(E)-4-oxopent-2-enyl] acetate.
What is the SMILES notation for [(E)-4-oxopent-2-enyl] acetate?
The canonical SMILES for [(E)-4-oxopent-2-enyl] acetate is CC(=O)/C=C/COC(C)=O.
What is the InChIKey of [(E)-4-oxopent-2-enyl] acetate?
The InChIKey is PIDGCJHZYKJRRE-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H10O3/c1-6(8)4-3-5-10-7(2)9/h3-4H,5H2,1-2H3/b4-3+.
What are the key properties of [(E)-4-oxopent-2-enyl] acetate?
[(E)-4-oxopent-2-enyl] acetate has a molecular weight of 142.15 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-oxopent-2-enyl] acetate is sourced from PubChem (CID 12561701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).