dimethyl 3-[(E)-1-methoxy-1-oxobut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate

C14H18O6 — CID 134982253

IUPACdimethyl 3-[(E)-1-methoxy-1-oxobut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate
SMILESC/C=C(/C(=O)OC)C1=CCC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C14H18O6/c1-5-10(11(15)18-2)9-6-7-14(8-9,12(16)19-3)13(17)20-4/h5-6H,7-8H2,1-4H3/b10-5+
InChIKeyGPNCARGDOKXPST-BJMVGYQFSA-N
MW282.29 g/mol
LogP1.16
Rot. Bonds4

About dimethyl 3-[(E)-1-methoxy-1-oxobut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate

dimethyl 3-[(E)-1-methoxy-1-oxobut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 134982253) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is dimethyl 3-[(E)-1-methoxy-1-oxobut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[(E)-1-methoxy-1-oxobut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate
PubChem CID134982253
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namedimethyl 3-[(E)-1-methoxy-1-oxobut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate
SMILESC/C=C(/C(=O)OC)C1=CCC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C14H18O6/c1-5-10(11(15)18-2)9-6-7-14(8-9,12(16)19-3)13(17)20-4/h5-6H,7-8H2,1-4H3/b10-5+
InChIKeyGPNCARGDOKXPST-BJMVGYQFSA-N
XLogP1.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[(E)-1-methoxy-1-oxobut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-[(E)-1-methoxy-1-oxobut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate (CID 134982253) is dimethyl 3-[(E)-1-methoxy-1-oxobut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-[(E)-1-methoxy-1-oxobut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-[(E)-1-methoxy-1-oxobut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate is C/C=C(/C(=O)OC)C1=CCC(C(=O)OC)(C(=O)OC)C1.
What is the InChIKey of dimethyl 3-[(E)-1-methoxy-1-oxobut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is GPNCARGDOKXPST-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H18O6/c1-5-10(11(15)18-2)9-6-7-14(8-9,12(16)19-3)13(17)20-4/h5-6H,7-8H2,1-4H3/b10-5+.
What are the key properties of dimethyl 3-[(E)-1-methoxy-1-oxobut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate?
dimethyl 3-[(E)-1-methoxy-1-oxobut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 282.29 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[(E)-1-methoxy-1-oxobut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 134982253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).