1-(4-ethenylphenyl)butane-1,3-dione

C12H12O2 — CID 11622470

IUPAC1-(4-ethenylphenyl)butane-1,3-dione
SMILESC=Cc1ccc(C(=O)CC(C)=O)cc1
InChIInChI=1S/C12H12O2/c1-3-10-4-6-11(7-5-10)12(14)8-9(2)13/h3-7H,1,8H2,2H3
InChIKeyVARQWIBMHPMEGN-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.49
Rot. Bonds4

About 1-(4-ethenylphenyl)butane-1,3-dione

1-(4-ethenylphenyl)butane-1,3-dione (PubChem CID 11622470) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 1-(4-ethenylphenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-(4-ethenylphenyl)butane-1,3-dione
PubChem CID11622470
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name1-(4-ethenylphenyl)butane-1,3-dione
SMILESC=Cc1ccc(C(=O)CC(C)=O)cc1
InChIInChI=1S/C12H12O2/c1-3-10-4-6-11(7-5-10)12(14)8-9(2)13/h3-7H,1,8H2,2H3
InChIKeyVARQWIBMHPMEGN-UHFFFAOYSA-N
XLogP2.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethenylphenyl)butane-1,3-dione?
The IUPAC name of 1-(4-ethenylphenyl)butane-1,3-dione (CID 11622470) is 1-(4-ethenylphenyl)butane-1,3-dione.
What is the SMILES notation for 1-(4-ethenylphenyl)butane-1,3-dione?
The canonical SMILES for 1-(4-ethenylphenyl)butane-1,3-dione is C=Cc1ccc(C(=O)CC(C)=O)cc1.
What is the InChIKey of 1-(4-ethenylphenyl)butane-1,3-dione?
The InChIKey is VARQWIBMHPMEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-3-10-4-6-11(7-5-10)12(14)8-9(2)13/h3-7H,1,8H2,2H3.
What are the key properties of 1-(4-ethenylphenyl)butane-1,3-dione?
1-(4-ethenylphenyl)butane-1,3-dione has a molecular weight of 188.23 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethenylphenyl)butane-1,3-dione is sourced from PubChem (CID 11622470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).