dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate

C12H16O6 — CID 101442461

IUPACdimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)/C=C1/CCC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C12H16O6/c1-16-9(13)6-8-4-5-12(7-8,10(14)17-2)11(15)18-3/h6H,4-5,7H2,1-3H3/b8-6-
InChIKeyAHWKHSZGHDMCPD-VURMDHGXSA-N
MW256.25 g/mol
LogP0.60
Rot. Bonds3

About dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate

dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate (PubChem CID 101442461) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate
PubChem CID101442461
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namedimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)/C=C1/CCC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C12H16O6/c1-16-9(13)6-8-4-5-12(7-8,10(14)17-2)11(15)18-3/h6H,4-5,7H2,1-3H3/b8-6-
InChIKeyAHWKHSZGHDMCPD-VURMDHGXSA-N
XLogP0.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.60
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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Related Compounds

Methyl 5,5-dimethylcyclopent-1-ene-1-carboxylate
CID 10329481
Dimethyl 3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate
CID 11298806
methyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 10564832
methyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 10777311
Methyl 4,4-dimethylcyclopentene-1-carboxylate
CID 10975704
Dimethyl 3-methylidene-4-(2-methylprop-1-enyl)cyclopentane-1,1-dicarboxylate
CID 11242197
methyl 1-[(E)-5-methoxy-5-oxopent-3-enyl]-2-oxocyclopentane-1-carboxylate
CID 13032721
dimethyl (3E)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 13809214
Dimethyl 3-methylidene-4-propan-2-ylidenecyclopentane-1,1-dicarboxylate
CID 14271087
triethyl (E)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate
CID 15004391
Methyl 5-tert-butylcyclopentene-1-carboxylate
CID 72965094
Dimethyl 2,5,5-trideuterio-3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate
CID 90733899

Frequently Asked Questions

What is the IUPAC name of dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate (CID 101442461) is dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate is COC(=O)/C=C1/CCC(C(=O)OC)(C(=O)OC)C1.
What is the InChIKey of dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate?
The InChIKey is AHWKHSZGHDMCPD-VURMDHGXSA-N. The full InChI is InChI=1S/C12H16O6/c1-16-9(13)6-8-4-5-12(7-8,10(14)17-2)11(15)18-3/h6H,4-5,7H2,1-3H3/b8-6-.
What are the key properties of dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate?
dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate has a molecular weight of 256.25 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 101442461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).