dimethyl cyclopent-3-ene-1,1-dicarboxylate

C9H12O4 — CID 699253

IUPACdimethyl cyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC=CC1
InChIInChI=1S/C9H12O4/c1-12-7(10)9(8(11)13-2)5-3-4-6-9/h3-4H,5-6H2,1-2H3
InChIKeyPQMIUYZOJQILOZ-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.67
Rot. Bonds2

About dimethyl cyclopent-3-ene-1,1-dicarboxylate

dimethyl cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 699253) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is dimethyl cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl cyclopent-3-ene-1,1-dicarboxylate
PubChem CID699253
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namedimethyl cyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC=CC1
InChIInChI=1S/C9H12O4/c1-12-7(10)9(8(11)13-2)5-3-4-6-9/h3-4H,5-6H2,1-2H3
InChIKeyPQMIUYZOJQILOZ-UHFFFAOYSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.67
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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Frequently Asked Questions

What is the IUPAC name of dimethyl cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl cyclopent-3-ene-1,1-dicarboxylate (CID 699253) is dimethyl cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl cyclopent-3-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC=CC1.
What is the InChIKey of dimethyl cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is PQMIUYZOJQILOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-12-7(10)9(8(11)13-2)5-3-4-6-9/h3-4H,5-6H2,1-2H3.
What are the key properties of dimethyl cyclopent-3-ene-1,1-dicarboxylate?
dimethyl cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 699253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).