(E)-2,2-dibenzylhex-3-enedioate

C20H18O4-2 — CID 23469784

IUPAC(E)-2,2-dibenzylhex-3-enedioate
SMILESO=C([O-])C/C=C/C(Cc1ccccc1)(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C20H20O4/c21-18(22)12-7-13-20(19(23)24,14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-11,13H,12,14-15H2,(H,21,22)(H,23,24)/p-2/b13-7+
InChIKeyTWZNFFUXSMIEEK-NTUHNPAUSA-L
MW322.36 g/mol
LogP0.90
Rot. Bonds8

About (E)-2,2-dibenzylhex-3-enedioate

(E)-2,2-dibenzylhex-3-enedioate (PubChem CID 23469784) has the molecular formula C20H18O4-2 and a molecular weight of 322.36 g/mol. Its IUPAC name is (E)-2,2-dibenzylhex-3-enedioate.

Molecular Properties

Compound Name(E)-2,2-dibenzylhex-3-enedioate
PubChem CID23469784
Molecular FormulaC20H18O4-2
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name(E)-2,2-dibenzylhex-3-enedioate
SMILESO=C([O-])C/C=C/C(Cc1ccccc1)(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C20H20O4/c21-18(22)12-7-13-20(19(23)24,14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-11,13H,12,14-15H2,(H,21,22)(H,23,24)/p-2/b13-7+
InChIKeyTWZNFFUXSMIEEK-NTUHNPAUSA-L
XLogP0.90
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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calcium 2-benzyl-2-ethylpropanedioate
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(2R)-2-azaniumyl-2-benzyl-3-hydroxypropanoate
CID 7167573
lithium 2-phenylacetate
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lithium;potassium;2-benzyl-2-ethylpropanedioate
CID 139411441
(2R)-2-hydroxy-2-methyl-3-phenylpropanamide
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3,3-dibromo-4-phenylbutan-2-one
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CID 101385573

Frequently Asked Questions

What is the IUPAC name of (E)-2,2-dibenzylhex-3-enedioate?
The IUPAC name of (E)-2,2-dibenzylhex-3-enedioate (CID 23469784) is (E)-2,2-dibenzylhex-3-enedioate.
What is the SMILES notation for (E)-2,2-dibenzylhex-3-enedioate?
The canonical SMILES for (E)-2,2-dibenzylhex-3-enedioate is O=C([O-])C/C=C/C(Cc1ccccc1)(Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (E)-2,2-dibenzylhex-3-enedioate?
The InChIKey is TWZNFFUXSMIEEK-NTUHNPAUSA-L. The full InChI is InChI=1S/C20H20O4/c21-18(22)12-7-13-20(19(23)24,14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-11,13H,12,14-15H2,(H,21,22)(H,23,24)/p-2/b13-7+.
What are the key properties of (E)-2,2-dibenzylhex-3-enedioate?
(E)-2,2-dibenzylhex-3-enedioate has a molecular weight of 322.36 g/mol, XLogP of 0.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2-dibenzylhex-3-enedioate is sourced from PubChem (CID 23469784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).