4-(benzoyloxymethyl)penta-2,4-dienyl benzoate

C20H17O4+ — CID 135032871

IUPAC4-(benzoyloxymethyl)penta-2,4-dienyl benzoate
SMILESC=C(/[C+]=C/COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIInChI=1S/C20H17O4/c1-16(15-24-20(22)18-12-6-3-7-13-18)9-8-14-23-19(21)17-10-4-2-5-11-17/h2-8,10-13H,1,14-15H2/q+1
InChIKeyFXTAGNUDCHBXME-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.62
Rot. Bonds7

About 4-(benzoyloxymethyl)penta-2,4-dienyl benzoate

4-(benzoyloxymethyl)penta-2,4-dienyl benzoate (PubChem CID 135032871) has the molecular formula C20H17O4+ and a molecular weight of 321.35 g/mol. Its IUPAC name is 4-(benzoyloxymethyl)penta-2,4-dienyl benzoate.

Molecular Properties

Compound Name4-(benzoyloxymethyl)penta-2,4-dienyl benzoate
PubChem CID135032871
Molecular FormulaC20H17O4+
Molecular Weight321.35 g/mol
Exact Mass321.11
IUPAC Name4-(benzoyloxymethyl)penta-2,4-dienyl benzoate
SMILESC=C(/[C+]=C/COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIInChI=1S/C20H17O4/c1-16(15-24-20(22)18-12-6-3-7-13-18)9-8-14-23-19(21)17-10-4-2-5-11-17/h2-8,10-13H,1,14-15H2/q+1
InChIKeyFXTAGNUDCHBXME-UHFFFAOYSA-N
XLogP3.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-(benzoyloxymethyl)penta-2,4-dienyl benzoate 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

formic acid;prop-2-enyl benzoate
CID 174813743
[(2E)-4-bromopenta-2,4-dienyl] benzoate
CID 154719815
sodium;hydride;2-oxoethyl benzoate
CID 173453150
[(E)-4-benzoyloxy-2-bromo-3-iodobut-2-enyl] benzoate
CID 134167976
(4-hydroxy-2-methylidenebutyl) benzoate
CID 11160042
[(E)-but-2-enyl] benzoate
CID 5352600
[(E)-4-bromobut-2-enyl] benzoate
CID 14236878
2-benzoyloxyethyl benzoate;ethene
CID 67969171
[(E)-4-oxobut-2-enyl] benzoate
CID 10943265
[3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate
CID 172857381
(2-hydroxy-3-methylbut-2-enyl) benzoate
CID 162371830
benzene;bis(prop-2-enyl) benzene-1,3-dicarboxylate
CID 175510564

Frequently Asked Questions

What is the IUPAC name of 4-(benzoyloxymethyl)penta-2,4-dienyl benzoate?
The IUPAC name of 4-(benzoyloxymethyl)penta-2,4-dienyl benzoate (CID 135032871) is 4-(benzoyloxymethyl)penta-2,4-dienyl benzoate.
What is the SMILES notation for 4-(benzoyloxymethyl)penta-2,4-dienyl benzoate?
The canonical SMILES for 4-(benzoyloxymethyl)penta-2,4-dienyl benzoate is C=C(/[C+]=C/COC(=O)c1ccccc1)COC(=O)c1ccccc1.
What is the InChIKey of 4-(benzoyloxymethyl)penta-2,4-dienyl benzoate?
The InChIKey is FXTAGNUDCHBXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17O4/c1-16(15-24-20(22)18-12-6-3-7-13-18)9-8-14-23-19(21)17-10-4-2-5-11-17/h2-8,10-13H,1,14-15H2/q+1.
What are the key properties of 4-(benzoyloxymethyl)penta-2,4-dienyl benzoate?
4-(benzoyloxymethyl)penta-2,4-dienyl benzoate has a molecular weight of 321.35 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzoyloxymethyl)penta-2,4-dienyl benzoate is sourced from PubChem (CID 135032871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).