dimethyl 3-[(E)-prop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate

C12H16O4 — CID 101374407

IUPACdimethyl 3-[(E)-prop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESC/C=C/C1=CCC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C12H16O4/c1-4-5-9-6-7-12(8-9,10(13)15-2)11(14)16-3/h4-6H,7-8H2,1-3H3/b5-4+
InChIKeySFXVQRSBFKTLIX-SNAWJCMRSA-N
MW224.26 g/mol
LogP1.62
Rot. Bonds3

About dimethyl 3-[(E)-prop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate

dimethyl 3-[(E)-prop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 101374407) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is dimethyl 3-[(E)-prop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[(E)-prop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
PubChem CID101374407
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namedimethyl 3-[(E)-prop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESC/C=C/C1=CCC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C12H16O4/c1-4-5-9-6-7-12(8-9,10(13)15-2)11(14)16-3/h4-6H,7-8H2,1-3H3/b5-4+
InChIKeySFXVQRSBFKTLIX-SNAWJCMRSA-N
XLogP1.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[(E)-prop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-[(E)-prop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate (CID 101374407) is dimethyl 3-[(E)-prop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-[(E)-prop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-[(E)-prop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate is C/C=C/C1=CCC(C(=O)OC)(C(=O)OC)C1.
What is the InChIKey of dimethyl 3-[(E)-prop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is SFXVQRSBFKTLIX-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-5-9-6-7-12(8-9,10(13)15-2)11(14)16-3/h4-6H,7-8H2,1-3H3/b5-4+.
What are the key properties of dimethyl 3-[(E)-prop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate?
dimethyl 3-[(E)-prop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[(E)-prop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 101374407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).