diethyl 3-methyl-4-[(Z)-2-(2-methylphenyl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate

C21H26O4 — CID 24949820

IUPACdiethyl 3-methyl-4-[(Z)-2-(2-methylphenyl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)=C(/C=C\c2ccccc2C)C1
InChIInChI=1S/C21H26O4/c1-5-24-19(22)21(20(23)25-6-2)13-16(4)18(14-21)12-11-17-10-8-7-9-15(17)3/h7-12H,5-6,13-14H2,1-4H3/b12-11-
InChIKeyUFIHQSHOUGXXHN-QXMHVHEDSA-N
MW342.44 g/mol
LogP4.23
Rot. Bonds6

About diethyl 3-methyl-4-[(Z)-2-(2-methylphenyl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate

diethyl 3-methyl-4-[(Z)-2-(2-methylphenyl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 24949820) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is diethyl 3-methyl-4-[(Z)-2-(2-methylphenyl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-4-[(Z)-2-(2-methylphenyl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate
PubChem CID24949820
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Namediethyl 3-methyl-4-[(Z)-2-(2-methylphenyl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)=C(/C=C\c2ccccc2C)C1
InChIInChI=1S/C21H26O4/c1-5-24-19(22)21(20(23)25-6-2)13-16(4)18(14-21)12-11-17-10-8-7-9-15(17)3/h7-12H,5-6,13-14H2,1-4H3/b12-11-
InChIKeyUFIHQSHOUGXXHN-QXMHVHEDSA-N
XLogP4.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.23
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

diethyl 3-methyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 102473367
1-O,1-O'-diethyl 3-O-methyl (4E)-4-[(2-methylphenyl)methylidene]cyclopentane-1,1,3-tricarboxylate
CID 102074250
ethyl 2-[(E)-2-(2-methylphenyl)ethenyl]pyrrole-1-carboxylate
CID 10923114
ethyl 4-(2-methylphenyl)but-3-enoate
CID 86054840
diethyl (3Z)-3-[(2-formylphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 102275271
hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate
CID 15782308
diethyl (3E)-3-[(2-methoxyphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 177457802
CID 162397704
CID 162397704
diethyl 5-benzylidene-1,3-dihydropentalene-2,2-dicarboxylate
CID 10871472
diethyl (3Z,4E)-3-benzylidene-4-(1-deuterioethylidene)cyclopentane-1,1-dicarboxylate
CID 46210382
ethyl (Z)-2-amino-3-(2-methylphenyl)prop-2-enoate
CID 12904653
diethyl 3-phenyl-4,6-dihydrocyclopenta[d][1,2]oxazole-5,5-dicarboxylate
CID 10735115

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-4-[(Z)-2-(2-methylphenyl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-methyl-4-[(Z)-2-(2-methylphenyl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate (CID 24949820) is diethyl 3-methyl-4-[(Z)-2-(2-methylphenyl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-4-[(Z)-2-(2-methylphenyl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-4-[(Z)-2-(2-methylphenyl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(C)=C(/C=C\c2ccccc2C)C1.
What is the InChIKey of diethyl 3-methyl-4-[(Z)-2-(2-methylphenyl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is UFIHQSHOUGXXHN-QXMHVHEDSA-N. The full InChI is InChI=1S/C21H26O4/c1-5-24-19(22)21(20(23)25-6-2)13-16(4)18(14-21)12-11-17-10-8-7-9-15(17)3/h7-12H,5-6,13-14H2,1-4H3/b12-11-.
What are the key properties of diethyl 3-methyl-4-[(Z)-2-(2-methylphenyl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate?
diethyl 3-methyl-4-[(Z)-2-(2-methylphenyl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 342.44 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-4-[(Z)-2-(2-methylphenyl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 24949820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).