dibenzyl (E)-but-2-enedioate

C18H16O4 — CID 2829312

IUPACdibenzyl (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C18H16O4/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+
InChIKeyCPZVJYPXOWWFSW-VAWYXSNFSA-N
MW296.32 g/mol
LogP3.03
Rot. Bonds6

About dibenzyl (E)-but-2-enedioate

dibenzyl (E)-but-2-enedioate (PubChem CID 2829312) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is dibenzyl (E)-but-2-enedioate.

Molecular Properties

Compound Namedibenzyl (E)-but-2-enedioate
PubChem CID2829312
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Namedibenzyl (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C18H16O4/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+
InChIKeyCPZVJYPXOWWFSW-VAWYXSNFSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibenzyl (E)-but-2-enedioate?
The IUPAC name of dibenzyl (E)-but-2-enedioate (CID 2829312) is dibenzyl (E)-but-2-enedioate.
What is the SMILES notation for dibenzyl (E)-but-2-enedioate?
The canonical SMILES for dibenzyl (E)-but-2-enedioate is O=C(/C=C/C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl (E)-but-2-enedioate?
The InChIKey is CPZVJYPXOWWFSW-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H16O4/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+.
What are the key properties of dibenzyl (E)-but-2-enedioate?
dibenzyl (E)-but-2-enedioate has a molecular weight of 296.32 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (E)-but-2-enedioate is sourced from PubChem (CID 2829312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).