dimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate

C17H20O4 — CID 11289206

IUPACdimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C(=C\c2ccccc2)C(C)C1
InChIInChI=1S/C17H20O4/c1-12-10-17(15(18)20-2,16(19)21-3)11-14(12)9-13-7-5-4-6-8-13/h4-9,12H,10-11H2,1-3H3/b14-9+
InChIKeyBKFXXJJYNUIPJY-NTEUORMPSA-N
MW288.34 g/mol
LogP2.83
Rot. Bonds3

About dimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate

dimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate (PubChem CID 11289206) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is dimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
PubChem CID11289206
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namedimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C(=C\c2ccccc2)C(C)C1
InChIInChI=1S/C17H20O4/c1-12-10-17(15(18)20-2,16(19)21-3)11-14(12)9-13-7-5-4-6-8-13/h4-9,12H,10-11H2,1-3H3/b14-9+
InChIKeyBKFXXJJYNUIPJY-NTEUORMPSA-N
XLogP2.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.83
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 (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 134941037
dimethyl 3-(benzenesulfonyl)-5-methyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1,1-dicarboxylate
CID 102187801
dimethyl (3R,4E)-3-[(1R)-2-acetyloxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-benzylidenecyclopentane-1,1-dicarboxylate
CID 102469492
dimethyl (1S,5S,7E)-1-acetyloxy-7-benzylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 102042469
tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054695
[(2E)-2-benzylidene-4,4-dimethylcyclohexyl] N-phenylcarbamate
CID 10359964
[(5E)-5-benzylidene-2,2-dimethylcyclopentyl] acetate
CID 10421928
methyl (1R,2E)-2-benzylidene-1-(4-bromophenyl)cyclopropane-1-carboxylate
CID 102295275
dimethyl 3-[(R)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 101107147
dimethyl (3R)-3-[(S)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11392540
dimethyl (4E)-4-benzylidene-5-methylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate
CID 101086457
cis-methyl (1R,2R)-2-phenyl-1-(2-phenylethenyl)cyclopropane-1-carboxylate
CID 123994231

Frequently Asked Questions

What is the IUPAC name of dimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate (CID 11289206) is dimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C/C(=C\c2ccccc2)C(C)C1.
What is the InChIKey of dimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate?
The InChIKey is BKFXXJJYNUIPJY-NTEUORMPSA-N. The full InChI is InChI=1S/C17H20O4/c1-12-10-17(15(18)20-2,16(19)21-3)11-14(12)9-13-7-5-4-6-8-13/h4-9,12H,10-11H2,1-3H3/b14-9+.
What are the key properties of dimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate?
dimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate has a molecular weight of 288.34 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11289206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).