(3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione

C15H16O3 — CID 102207031

IUPAC(3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione
SMILESCC(=O)C(=C(/C)O)/C(=C\c1ccccc1)C(C)=O
InChIInChI=1S/C15H16O3/c1-10(16)14(15(11(2)17)12(3)18)9-13-7-5-4-6-8-13/h4-9,17H,1-3H3/b14-9-,15-11+
InChIKeyNZIYRMRTFSTOBH-GNESMGCMSA-N
MW244.29 g/mol
LogP3.08
Rot. Bonds4

About (3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione

(3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione (PubChem CID 102207031) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione.

Molecular Properties

Compound Name(3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione
PubChem CID102207031
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione
SMILESCC(=O)C(=C(/C)O)/C(=C\c1ccccc1)C(C)=O
InChIInChI=1S/C15H16O3/c1-10(16)14(15(11(2)17)12(3)18)9-13-7-5-4-6-8-13/h4-9,17H,1-3H3/b14-9-,15-11+
InChIKeyNZIYRMRTFSTOBH-GNESMGCMSA-N
XLogP3.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-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

(2E,3Z)-3-(1-hydroxyethylidene)-2-[(4-hydroxyphenyl)methylidene]-1-phenylpentane-1,4-dione
CID 11244167
tris(3-benzylidene-6-phenylhex-5-ene-2,4-dione);bis(palladium)
CID 175947090
(3Z)-3-benzylidene-6-(dimethylamino)hexane-2,4-dione
CID 6378193
diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate
CID 102207032
(2Z)-2-benzylidene-N,N-diethyl-3-oxobutanamide
CID 2185858
2-benzylidene-1-cyclohexylbutane-1,3-dione
CID 134963614
(2E)-2-benzylidene-1-naphthalen-2-ylbutane-1,3-dione
CID 70818111
2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione
CID 23267679
(2Z)-1-phenyl-2-[(4-phenylphenyl)methylidene]butane-1,3-dione
CID 5388565
4-benzylidene-1,7-bis(dimethylamino)heptane-3,5-dione;hydrochloride
CID 54611069
(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
CID 15110556
(Z)-2-methyl-3-phenylprop-2-enoyl chloride
CID 5355069

Frequently Asked Questions

What is the IUPAC name of (3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione?
The IUPAC name of (3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione (CID 102207031) is (3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione.
What is the SMILES notation for (3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione?
The canonical SMILES for (3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione is CC(=O)C(=C(/C)O)/C(=C\c1ccccc1)C(C)=O.
What is the InChIKey of (3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione?
The InChIKey is NZIYRMRTFSTOBH-GNESMGCMSA-N. The full InChI is InChI=1S/C15H16O3/c1-10(16)14(15(11(2)17)12(3)18)9-13-7-5-4-6-8-13/h4-9,17H,1-3H3/b14-9-,15-11+.
What are the key properties of (3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione?
(3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione has a molecular weight of 244.29 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione is sourced from PubChem (CID 102207031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).