3-benzyl-3-prop-2-enylpentane-2,4-dione

C15H18O2 — CID 154723587

IUPAC3-benzyl-3-prop-2-enylpentane-2,4-dione
SMILESC=CCC(Cc1ccccc1)(C(C)=O)C(C)=O
InChIInChI=1S/C15H18O2/c1-4-10-15(12(2)16,13(3)17)11-14-8-6-5-7-9-14/h4-9H,1,10-11H2,2-3H3
InChIKeyINRVXPAXWLPXDO-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.97
Rot. Bonds6

About 3-benzyl-3-prop-2-enylpentane-2,4-dione

3-benzyl-3-prop-2-enylpentane-2,4-dione (PubChem CID 154723587) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-benzyl-3-prop-2-enylpentane-2,4-dione.

Molecular Properties

Compound Name3-benzyl-3-prop-2-enylpentane-2,4-dione
PubChem CID154723587
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name3-benzyl-3-prop-2-enylpentane-2,4-dione
SMILESC=CCC(Cc1ccccc1)(C(C)=O)C(C)=O
InChIInChI=1S/C15H18O2/c1-4-10-15(12(2)16,13(3)17)11-14-8-6-5-7-9-14/h4-9H,1,10-11H2,2-3H3
InChIKeyINRVXPAXWLPXDO-UHFFFAOYSA-N
XLogP2.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.97
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'}

Analyze 3-benzyl-3-prop-2-enylpentane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lilial
CID 228987
1-Phenyl-1,2-propanedione
CID 11363
Benzyl acetone
CID 17355
Benzoylacetone
CID 7166
Phenylacetone
CID 7678
Phenyl-1,4-benzoquinone
CID 9688
Valerophenone
CID 66093
1,3-Diphenyl-2-propanone
CID 7593
4-Methyl-1-phenyl-2-pentanone
CID 219672
Bourgeonal
CID 64832
4-(p-Tolyl)-2-butanone
CID 5463908
Benzoylstearoylmethane
CID 94050

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-prop-2-enylpentane-2,4-dione?
The IUPAC name of 3-benzyl-3-prop-2-enylpentane-2,4-dione (CID 154723587) is 3-benzyl-3-prop-2-enylpentane-2,4-dione.
What is the SMILES notation for 3-benzyl-3-prop-2-enylpentane-2,4-dione?
The canonical SMILES for 3-benzyl-3-prop-2-enylpentane-2,4-dione is C=CCC(Cc1ccccc1)(C(C)=O)C(C)=O.
What is the InChIKey of 3-benzyl-3-prop-2-enylpentane-2,4-dione?
The InChIKey is INRVXPAXWLPXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-4-10-15(12(2)16,13(3)17)11-14-8-6-5-7-9-14/h4-9H,1,10-11H2,2-3H3.
What are the key properties of 3-benzyl-3-prop-2-enylpentane-2,4-dione?
3-benzyl-3-prop-2-enylpentane-2,4-dione has a molecular weight of 230.31 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-prop-2-enylpentane-2,4-dione is sourced from PubChem (CID 154723587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).