diethyl 3,4-dimethylcyclopent-3-ene-1,2-dicarboxylate

C13H20O4 — CID 66938095

IUPACdiethyl 3,4-dimethylcyclopent-3-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1CC(C)=C(C)C1C(=O)OCC
InChIInChI=1S/C13H20O4/c1-5-16-12(14)10-7-8(3)9(4)11(10)13(15)17-6-2/h10-11H,5-7H2,1-4H3
InChIKeyLDUATBHQQUXDKG-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.09
Rot. Bonds4

About diethyl 3,4-dimethylcyclopent-3-ene-1,2-dicarboxylate

diethyl 3,4-dimethylcyclopent-3-ene-1,2-dicarboxylate (PubChem CID 66938095) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is diethyl 3,4-dimethylcyclopent-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,4-dimethylcyclopent-3-ene-1,2-dicarboxylate
PubChem CID66938095
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namediethyl 3,4-dimethylcyclopent-3-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1CC(C)=C(C)C1C(=O)OCC
InChIInChI=1S/C13H20O4/c1-5-16-12(14)10-7-8(3)9(4)11(10)13(15)17-6-2/h10-11H,5-7H2,1-4H3
InChIKeyLDUATBHQQUXDKG-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 36691021
diethyl 3-methyl-5-oxocyclohex-3-ene-1,2-dicarboxylate
CID 132821028
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate
CID 22215804
diethyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 564350
diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 22215188
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
lithium;ethyl 3,4-dimethylcyclopent-3-ene-1-carboxylate;chloride
CID 139342927
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530
ethyl 2-acetylcyclopropane-1-carboxylate
CID 12537328
ethyl (2R)-2-ethyl-4-oxocyclopentane-1-carboxylate
CID 163993151
ethyl (1R)-2-ethyl-4-oxocyclopentane-1-carboxylate
CID 166968043

Frequently Asked Questions

What is the IUPAC name of diethyl 3,4-dimethylcyclopent-3-ene-1,2-dicarboxylate?
The IUPAC name of diethyl 3,4-dimethylcyclopent-3-ene-1,2-dicarboxylate (CID 66938095) is diethyl 3,4-dimethylcyclopent-3-ene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 3,4-dimethylcyclopent-3-ene-1,2-dicarboxylate?
The canonical SMILES for diethyl 3,4-dimethylcyclopent-3-ene-1,2-dicarboxylate is CCOC(=O)C1CC(C)=C(C)C1C(=O)OCC.
What is the InChIKey of diethyl 3,4-dimethylcyclopent-3-ene-1,2-dicarboxylate?
The InChIKey is LDUATBHQQUXDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-16-12(14)10-7-8(3)9(4)11(10)13(15)17-6-2/h10-11H,5-7H2,1-4H3.
What are the key properties of diethyl 3,4-dimethylcyclopent-3-ene-1,2-dicarboxylate?
diethyl 3,4-dimethylcyclopent-3-ene-1,2-dicarboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,4-dimethylcyclopent-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 66938095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).