diethyl 2-benzyl-2-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate

C20H26O7 — CID 135075223

IUPACdiethyl 2-benzyl-2-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C\COC(=O)OC)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C20H26O7/c1-4-25-17(21)20(18(22)26-5-2,15-16-11-7-6-8-12-16)13-9-10-14-27-19(23)24-3/h6-12H,4-5,13-15H2,1-3H3/b10-9-
InChIKeyLMSFATRRQMJCCA-KTKRTIGZSA-N
MW378.42 g/mol
LogP3.07
Rot. Bonds10

About diethyl 2-benzyl-2-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate

diethyl 2-benzyl-2-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate (PubChem CID 135075223) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is diethyl 2-benzyl-2-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-benzyl-2-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate
PubChem CID135075223
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Namediethyl 2-benzyl-2-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C\COC(=O)OC)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C20H26O7/c1-4-25-17(21)20(18(22)26-5-2,15-16-11-7-6-8-12-16)13-9-10-14-27-19(23)24-3/h6-12H,4-5,13-15H2,1-3H3/b10-9-
InChIKeyLMSFATRRQMJCCA-KTKRTIGZSA-N
XLogP3.07
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Geranyl phenylacetate
CID 5366044
Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-benzylpropanedioate
CID 69090
(Z)-3,7-Dimethylocta-2,6-dienyl phenylacetate
CID 6436374
Benzenepropanoic acid, 3,7-dimethylocta-2,6-dienyl ester
CID 5366045
4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione
CID 5291593
Propanedioic acid, 2-methyl-2-phenyl-, 1,3-diethyl ester
CID 98549
Diethyl ethylphenylmalonate
CID 66450
Ethyl 2,2-dibenzyl-3-oxobutanoate
CID 521112
Neryl 3-phenylpropanoate
CID 118720724
5,5-Dibenzyl-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 380818
Ethyl 3-oxo-5-phenylpentanoate
CID 61162

Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzyl-2-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate?
The IUPAC name of diethyl 2-benzyl-2-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate (CID 135075223) is diethyl 2-benzyl-2-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-benzyl-2-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-benzyl-2-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate is CCOC(=O)C(C/C=C\COC(=O)OC)(Cc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-benzyl-2-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate?
The InChIKey is LMSFATRRQMJCCA-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H26O7/c1-4-25-17(21)20(18(22)26-5-2,15-16-11-7-6-8-12-16)13-9-10-14-27-19(23)24-3/h6-12H,4-5,13-15H2,1-3H3/b10-9-.
What are the key properties of diethyl 2-benzyl-2-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate?
diethyl 2-benzyl-2-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate has a molecular weight of 378.42 g/mol, XLogP of 3.07, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzyl-2-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate is sourced from PubChem (CID 135075223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).