3-oxopent-4-en-2-yl acetate

C7H10O3 — CID 86197689

IUPAC3-oxopent-4-en-2-yl acetate
SMILESC=CC(=O)C(C)OC(C)=O
InChIInChI=1S/C7H10O3/c1-4-7(9)5(2)10-6(3)8/h4-5H,1H2,2-3H3
InChIKeyLSICQVQSRJPZNK-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.69
Rot. Bonds3

About 3-oxopent-4-en-2-yl acetate

3-oxopent-4-en-2-yl acetate (PubChem CID 86197689) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 3-oxopent-4-en-2-yl acetate.

Molecular Properties

Compound Name3-oxopent-4-en-2-yl acetate
PubChem CID86197689
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name3-oxopent-4-en-2-yl acetate
SMILESC=CC(=O)C(C)OC(C)=O
InChIInChI=1S/C7H10O3/c1-4-7(9)5(2)10-6(3)8/h4-5H,1H2,2-3H3
InChIKeyLSICQVQSRJPZNK-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-oxopent-4-en-2-yl acetate?
The IUPAC name of 3-oxopent-4-en-2-yl acetate (CID 86197689) is 3-oxopent-4-en-2-yl acetate.
What is the SMILES notation for 3-oxopent-4-en-2-yl acetate?
The canonical SMILES for 3-oxopent-4-en-2-yl acetate is C=CC(=O)C(C)OC(C)=O.
What is the InChIKey of 3-oxopent-4-en-2-yl acetate?
The InChIKey is LSICQVQSRJPZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-4-7(9)5(2)10-6(3)8/h4-5H,1H2,2-3H3.
What are the key properties of 3-oxopent-4-en-2-yl acetate?
3-oxopent-4-en-2-yl 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 3-oxopent-4-en-2-yl acetate is sourced from PubChem (CID 86197689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).