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

C19H24O4 — CID 134941037

IUPACdiethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C/C(=C\c2ccccc2)C(C)C1
InChIInChI=1S/C19H24O4/c1-4-22-17(20)19(18(21)23-5-2)12-14(3)16(13-19)11-15-9-7-6-8-10-15/h6-11,14H,4-5,12-13H2,1-3H3/b16-11+
InChIKeyDLKJXHWVEBUFKN-LFIBNONCSA-N
MW316.40 g/mol
LogP3.61
Rot. Bonds5

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

diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate (PubChem CID 134941037) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
PubChem CID134941037
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Namediethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C/C(=C\c2ccccc2)C(C)C1
InChIInChI=1S/C19H24O4/c1-4-22-17(20)19(18(21)23-5-2)12-14(3)16(13-19)11-15-9-7-6-8-10-15/h6-11,14H,4-5,12-13H2,1-3H3/b16-11+
InChIKeyDLKJXHWVEBUFKN-LFIBNONCSA-N
XLogP3.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.61
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

dimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 11289206
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
diethyl (4Z)-4-benzylidene-1,3-dihydronaphthalene-2,2-dicarboxylate
CID 14713456
1-O,1-O'-diethyl 3-O-methyl (4E)-4-[(2-methylphenyl)methylidene]cyclopentane-1,1,3-tricarboxylate
CID 102074250
diethyl (3Z)-3-[1-[benzyl(dimethyl)silyl]ethylidene]-4-methylcyclopentane-1,1-dicarboxylate
CID 102074245
diethyl (3aR,5R)-5-methyl-6-oxo-7-phenyl-3,3a,4,5-tetrahydro-1H-indene-2,2-dicarboxylate
CID 100975633
diethyl (4R,5Z)-1-acetyl-5-benzylidene-4-(trifluoromethyl)pyrrolidine-2,2-dicarboxylate
CID 139192923
(4-amino-6-benzylidene-4-ethoxycyclohex-2-en-1-yl) acetate
CID 67412742
cis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate
CID 177406220
diethyl 3-[(E)-3-phenylprop-2-enoyl]cyclopent-3-ene-1,1-dicarboxylate
CID 46938691
ethyl 1-[(E)-3-phenylprop-2-enyl]cyclopropane-1-carboxylate
CID 134865085

Frequently Asked Questions

What is the IUPAC name of diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate (CID 134941037) is diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C/C(=C\c2ccccc2)C(C)C1.
What is the InChIKey of diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate?
The InChIKey is DLKJXHWVEBUFKN-LFIBNONCSA-N. The full InChI is InChI=1S/C19H24O4/c1-4-22-17(20)19(18(21)23-5-2)12-14(3)16(13-19)11-15-9-7-6-8-10-15/h6-11,14H,4-5,12-13H2,1-3H3/b16-11+.
What are the key properties of diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate?
diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 134941037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).