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

ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
CID 134961684
3-benzyl-3-ethenylhex-5-en-2-one
CID 101401737
(2R)-2-amino-2-benzylpent-4-enamide
CID 135080853
3,3-dibenzyl-4-ethoxypent-4-en-2-one
CID 12735122
3,3-dibromo-4-phenylbutan-2-one
CID 20690158
4-benzylhepta-1,6-dien-4-amine
CID 15310873
(2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid
CID 67855850
methyl 2-benzyl-2-cyanopent-4-enoate
CID 122226201
(2S)-2-benzyl-2-methylbut-3-enoic acid
CID 93234010
ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate
CID 53359657
3-benzyl-3-methoxy-4-phenylbutan-2-one
CID 150312877
(E,3S)-3-amino-3-benzylhept-5-en-2-one
CID 90145324

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).