dibenzyl 2-penta-3,4-dienylpropanedioate

C22H22O4 — CID 11002607

IUPACdibenzyl 2-penta-3,4-dienylpropanedioate
SMILESC=C=CCCC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H22O4/c1-2-3-6-15-20(21(23)25-16-18-11-7-4-8-12-18)22(24)26-17-19-13-9-5-10-14-19/h3-5,7-14,20H,1,6,15-17H2
InChIKeyREZWNWAPZXZJAF-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.21
Rot. Bonds9

About dibenzyl 2-penta-3,4-dienylpropanedioate

dibenzyl 2-penta-3,4-dienylpropanedioate (PubChem CID 11002607) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is dibenzyl 2-penta-3,4-dienylpropanedioate.

Molecular Properties

Compound Namedibenzyl 2-penta-3,4-dienylpropanedioate
PubChem CID11002607
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Namedibenzyl 2-penta-3,4-dienylpropanedioate
SMILESC=C=CCCC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H22O4/c1-2-3-6-15-20(21(23)25-16-18-11-7-4-8-12-18)22(24)26-17-19-13-9-5-10-14-19/h3-5,7-14,20H,1,6,15-17H2
InChIKeyREZWNWAPZXZJAF-UHFFFAOYSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
CID 66844802
dibenzyl 2-(2-methoxyethyl)propanedioate
CID 54144551
3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate
CID 70677212
1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate
CID 101179268
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
benzyl 2-methylhex-5-enoate
CID 14713099
dibenzyl 2-(2,2-difluoroethyl)propanedioate
CID 177361519
benzyl 2-(methylideneamino)-6-oxohexanoate
CID 21017991
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-penta-3,4-dienylpropanedioate?
The IUPAC name of dibenzyl 2-penta-3,4-dienylpropanedioate (CID 11002607) is dibenzyl 2-penta-3,4-dienylpropanedioate.
What is the SMILES notation for dibenzyl 2-penta-3,4-dienylpropanedioate?
The canonical SMILES for dibenzyl 2-penta-3,4-dienylpropanedioate is C=C=CCCC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-penta-3,4-dienylpropanedioate?
The InChIKey is REZWNWAPZXZJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-2-3-6-15-20(21(23)25-16-18-11-7-4-8-12-18)22(24)26-17-19-13-9-5-10-14-19/h3-5,7-14,20H,1,6,15-17H2.
What are the key properties of dibenzyl 2-penta-3,4-dienylpropanedioate?
dibenzyl 2-penta-3,4-dienylpropanedioate has a molecular weight of 350.41 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-penta-3,4-dienylpropanedioate is sourced from PubChem (CID 11002607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).