3-ethenylpentane-2,4-dione

C7H10O2 — CID 88695097

IUPAC3-ethenylpentane-2,4-dione
SMILESC=CC(C(C)=O)C(C)=O
InChIInChI=1S/C7H10O2/c1-4-7(5(2)8)6(3)9/h4,7H,1H2,2-3H3
InChIKeyJJCJCPMTPINAAQ-UHFFFAOYSA-N
MW126.15 g/mol
LogP0.97
Rot. Bonds3

About 3-ethenylpentane-2,4-dione

3-ethenylpentane-2,4-dione (PubChem CID 88695097) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 3-ethenylpentane-2,4-dione.

Molecular Properties

Compound Name3-ethenylpentane-2,4-dione
PubChem CID88695097
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name3-ethenylpentane-2,4-dione
SMILESC=CC(C(C)=O)C(C)=O
InChIInChI=1S/C7H10O2/c1-4-7(5(2)8)6(3)9/h4,7H,1H2,2-3H3
InChIKeyJJCJCPMTPINAAQ-UHFFFAOYSA-N
XLogP0.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethenylpentane-2,4-dione?
The IUPAC name of 3-ethenylpentane-2,4-dione (CID 88695097) is 3-ethenylpentane-2,4-dione.
What is the SMILES notation for 3-ethenylpentane-2,4-dione?
The canonical SMILES for 3-ethenylpentane-2,4-dione is C=CC(C(C)=O)C(C)=O.
What is the InChIKey of 3-ethenylpentane-2,4-dione?
The InChIKey is JJCJCPMTPINAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-4-7(5(2)8)6(3)9/h4,7H,1H2,2-3H3.
What are the key properties of 3-ethenylpentane-2,4-dione?
3-ethenylpentane-2,4-dione has a molecular weight of 126.15 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylpentane-2,4-dione is sourced from PubChem (CID 88695097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).