diethyl 4-methylbicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate

C14H20O4 — CID 14272251

IUPACdiethyl 4-methylbicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)=C2CCC21
InChIInChI=1S/C14H20O4/c1-4-17-12(15)14(13(16)18-5-2)8-9(3)10-6-7-11(10)14/h11H,4-8H2,1-3H3
InChIKeyHPWHNYFNEKPORG-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.23
Rot. Bonds4

About diethyl 4-methylbicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate

diethyl 4-methylbicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate (PubChem CID 14272251) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is diethyl 4-methylbicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-methylbicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate
PubChem CID14272251
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namediethyl 4-methylbicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)=C2CCC21
InChIInChI=1S/C14H20O4/c1-4-17-12(15)14(13(16)18-5-2)8-9(3)10-6-7-11(10)14/h11H,4-8H2,1-3H3
InChIKeyHPWHNYFNEKPORG-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Cyclopentene-1,1-dicarboxylic acid, 3,4-dimethyl-, diethyl ester
CID 10922664
Diethyl allyl-2-cyclopenten-1-ylmalonate
CID 15162980
Diethyl 6-fluoro-1,7-dimethylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
CID 101505587
Diethyl 3,4-dimethyl-3-cyclohexene-1,1-dicarboxylate
CID 10706118
Diethyl 3-methylcyclohept-3-ene-1,1-dicarboxylate
CID 10658602
Diethyl 4,5-dimethylcyclohept-4-ene-1,1-dicarboxylate
CID 10825791
Dimethyl 3,4-diethylcyclopent-3-ene-1,1-dicarboxylate
CID 10890029
Diethyl bicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate
CID 14272250
Dimethyl 3-methyl-4-(2-oxoethyl)cyclopent-3-ene-1,1-dicarboxylate
CID 102078760
3-O,3-O'-diethyl 8-O-methyl (1R,8S)-5-methylbicyclo[4.2.0]oct-5-ene-3,3,8-tricarboxylate
CID 134952521
diethyl (1R,7S)-bicyclo[5.2.0]non-5-ene-2,2-dicarboxylate
CID 134981787
Dimethyl 2,3,4-trimethylcyclopent-3-ene-1,1-dicarboxylate
CID 135075349

Frequently Asked Questions

What is the IUPAC name of diethyl 4-methylbicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate?
The IUPAC name of diethyl 4-methylbicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate (CID 14272251) is diethyl 4-methylbicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4-methylbicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate?
The canonical SMILES for diethyl 4-methylbicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(C)=C2CCC21.
What is the InChIKey of diethyl 4-methylbicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate?
The InChIKey is HPWHNYFNEKPORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-17-12(15)14(13(16)18-5-2)8-9(3)10-6-7-11(10)14/h11H,4-8H2,1-3H3.
What are the key properties of diethyl 4-methylbicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate?
diethyl 4-methylbicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methylbicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate is sourced from PubChem (CID 14272251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).