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

C21H28O7 — CID 135074885

IUPACdiethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylphenyl)methyl]propanedioate
SMILESCCOC(=O)C(C/C=C\COC(=O)OC)(Cc1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C21H28O7/c1-5-26-18(22)21(19(23)27-6-2,13-7-8-14-28-20(24)25-4)15-17-11-9-16(3)10-12-17/h7-12H,5-6,13-15H2,1-4H3/b8-7-
InChIKeyHZHIUIGQXFNPFF-FPLPWBNLSA-N
MW392.45 g/mol
LogP3.38
Rot. Bonds10

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

diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylphenyl)methyl]propanedioate (PubChem CID 135074885) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylphenyl)methyl]propanedioate
PubChem CID135074885
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Namediethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylphenyl)methyl]propanedioate
SMILESCCOC(=O)C(C/C=C\COC(=O)OC)(Cc1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C21H28O7/c1-5-26-18(22)21(19(23)27-6-2,13-7-8-14-28-20(24)25-4)15-17-11-9-16(3)10-12-17/h7-12H,5-6,13-15H2,1-4H3/b8-7-
InChIKeyHZHIUIGQXFNPFF-FPLPWBNLSA-N
XLogP3.38
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.38
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

Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-benzylpropanedioate
CID 69090
Benzenepropanoic acid, 3,7-dimethylocta-2,6-dienyl ester
CID 5366045
Propanedioic acid, 2-methyl-2-phenyl-, 1,3-diethyl ester
CID 98549
Diethyl ethylphenylmalonate
CID 66450
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methylphenyl)acetate
CID 118720708
[(2Z)-3,7-dimethylocta-2,6-dienyl] 2-(4-methylphenyl)acetate
CID 118720719
Neryl 3-phenylpropanoate
CID 118720724
5,5-Dibenzyl-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 380818
2-Benzyl-2-methyl-malonic acid diethyl ester
CID 3329123
Ethyl 4-(4-tert-butylphenyl)butanoate
CID 15365030
1,3-Diethyl 2-(2-phenylethyl)propanedioate
CID 81119

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylphenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylphenyl)methyl]propanedioate (CID 135074885) is diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylphenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylphenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylphenyl)methyl]propanedioate is CCOC(=O)C(C/C=C\COC(=O)OC)(Cc1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylphenyl)methyl]propanedioate?
The InChIKey is HZHIUIGQXFNPFF-FPLPWBNLSA-N. The full InChI is InChI=1S/C21H28O7/c1-5-26-18(22)21(19(23)27-6-2,13-7-8-14-28-20(24)25-4)15-17-11-9-16(3)10-12-17/h7-12H,5-6,13-15H2,1-4H3/b8-7-.
What are the key properties of diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylphenyl)methyl]propanedioate?
diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylphenyl)methyl]propanedioate has a molecular weight of 392.45 g/mol, XLogP of 3.38, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylphenyl)methyl]propanedioate is sourced from PubChem (CID 135074885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).