diethyl 2-(2-cyclopropylideneethyl)-2-[(2E)-2-(3-methoxycarbonylcyclopentylidene)ethyl]propanedioate

C21H30O6 — CID 122365308

IUPACdiethyl 2-(2-cyclopropylideneethyl)-2-[(2E)-2-(3-methoxycarbonylcyclopentylidene)ethyl]propanedioate
SMILESCCOC(=O)C(CC=C1CC1)(C/C=C1\CCC(C(=O)OC)C1)C(=O)OCC
InChIInChI=1S/C21H30O6/c1-4-26-19(23)21(20(24)27-5-2,12-10-15-6-7-15)13-11-16-8-9-17(14-16)18(22)25-3/h10-11,17H,4-9,12-14H2,1-3H3/b16-11+
InChIKeyDKDVQUXOHHHXOW-LFIBNONCSA-N
MW378.47 g/mol
LogP3.50
Rot. Bonds9

About diethyl 2-(2-cyclopropylideneethyl)-2-[(2E)-2-(3-methoxycarbonylcyclopentylidene)ethyl]propanedioate

diethyl 2-(2-cyclopropylideneethyl)-2-[(2E)-2-(3-methoxycarbonylcyclopentylidene)ethyl]propanedioate (PubChem CID 122365308) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is diethyl 2-(2-cyclopropylideneethyl)-2-[(2E)-2-(3-methoxycarbonylcyclopentylidene)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-cyclopropylideneethyl)-2-[(2E)-2-(3-methoxycarbonylcyclopentylidene)ethyl]propanedioate
PubChem CID122365308
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Namediethyl 2-(2-cyclopropylideneethyl)-2-[(2E)-2-(3-methoxycarbonylcyclopentylidene)ethyl]propanedioate
SMILESCCOC(=O)C(CC=C1CC1)(C/C=C1\CCC(C(=O)OC)C1)C(=O)OCC
InChIInChI=1S/C21H30O6/c1-4-26-19(23)21(20(24)27-5-2,12-10-15-6-7-15)13-11-16-8-9-17(14-16)18(22)25-3/h10-11,17H,4-9,12-14H2,1-3H3/b16-11+
InChIKeyDKDVQUXOHHHXOW-LFIBNONCSA-N
XLogP3.50
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-cyclopenten-1-ylmalonate
CID 96203
Diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10977178
1,1-Cyclopentanedicarboxylic acid, 3-methyl-4-methylene-, diethyl ester
CID 11053770
Diethyl 3-prop-1-en-2-ylcyclopent-3-ene-1,1-dicarboxylate
CID 11184313
Diethyl 3-methylene-4-vinylcyclopentane-1,1-dicarboxylate
CID 11776993
Diethyl allyl-2-cyclopenten-1-ylmalonate
CID 15162980
Diethyl 2-(1,1,1-trifluoro-4-methyl-3-propan-2-ylpent-2-en-2-yl)cyclopropane-1,1-dicarboxylate
CID 166443094
Dimethyl bicyclo[3.1.0]hex-2-ene-6,6-dicarboxylate
CID 320841
diethyl 6-formyl-6-methyl-3,5-dihydro-1H-indene-2,2-dicarboxylate
CID 10757024
diethyl (3E)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 10890391
dimethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-(2-methylprop-2-enyl)propanedioate
CID 10978399
diethyl (3E)-3-hexylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11023252

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-cyclopropylideneethyl)-2-[(2E)-2-(3-methoxycarbonylcyclopentylidene)ethyl]propanedioate?
The IUPAC name of diethyl 2-(2-cyclopropylideneethyl)-2-[(2E)-2-(3-methoxycarbonylcyclopentylidene)ethyl]propanedioate (CID 122365308) is diethyl 2-(2-cyclopropylideneethyl)-2-[(2E)-2-(3-methoxycarbonylcyclopentylidene)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-(2-cyclopropylideneethyl)-2-[(2E)-2-(3-methoxycarbonylcyclopentylidene)ethyl]propanedioate?
The canonical SMILES for diethyl 2-(2-cyclopropylideneethyl)-2-[(2E)-2-(3-methoxycarbonylcyclopentylidene)ethyl]propanedioate is CCOC(=O)C(CC=C1CC1)(C/C=C1\CCC(C(=O)OC)C1)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-cyclopropylideneethyl)-2-[(2E)-2-(3-methoxycarbonylcyclopentylidene)ethyl]propanedioate?
The InChIKey is DKDVQUXOHHHXOW-LFIBNONCSA-N. The full InChI is InChI=1S/C21H30O6/c1-4-26-19(23)21(20(24)27-5-2,12-10-15-6-7-15)13-11-16-8-9-17(14-16)18(22)25-3/h10-11,17H,4-9,12-14H2,1-3H3/b16-11+.
What are the key properties of diethyl 2-(2-cyclopropylideneethyl)-2-[(2E)-2-(3-methoxycarbonylcyclopentylidene)ethyl]propanedioate?
diethyl 2-(2-cyclopropylideneethyl)-2-[(2E)-2-(3-methoxycarbonylcyclopentylidene)ethyl]propanedioate has a molecular weight of 378.47 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-cyclopropylideneethyl)-2-[(2E)-2-(3-methoxycarbonylcyclopentylidene)ethyl]propanedioate is sourced from PubChem (CID 122365308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).