dimethyl 3-(2-deuterioethenyl)cyclopent-3-ene-1,1-dicarboxylate

C11H14O4 — CID 23630776

IUPACdimethyl 3-(2-deuterioethenyl)cyclopent-3-ene-1,1-dicarboxylate
SMILES[2H]/C=C/C1=CCC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C11H14O4/c1-4-8-5-6-11(7-8,9(12)14-2)10(13)15-3/h4-5H,1,6-7H2,2-3H3/i1D/b4-1+
InChIKeyPQXCWIHMZLPGAX-HUFRLMNVSA-N
MW211.24 g/mol
LogP1.23
Rot. Bonds3

About dimethyl 3-(2-deuterioethenyl)cyclopent-3-ene-1,1-dicarboxylate

dimethyl 3-(2-deuterioethenyl)cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 23630776) has the molecular formula C11H14O4 and a molecular weight of 211.24 g/mol. Its IUPAC name is dimethyl 3-(2-deuterioethenyl)cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-deuterioethenyl)cyclopent-3-ene-1,1-dicarboxylate
PubChem CID23630776
Molecular FormulaC11H14O4
Molecular Weight211.24 g/mol
Exact Mass211.10
IUPAC Namedimethyl 3-(2-deuterioethenyl)cyclopent-3-ene-1,1-dicarboxylate
SMILES[2H]/C=C/C1=CCC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C11H14O4/c1-4-8-5-6-11(7-8,9(12)14-2)10(13)15-3/h4-5H,1,6-7H2,2-3H3/i1D/b4-1+
InChIKeyPQXCWIHMZLPGAX-HUFRLMNVSA-N
XLogP1.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.23
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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Related Compounds

dimethyl 3-bromocyclopent-3-ene-1,1-dicarboxylate
CID 175563415
diethyl 3-[(Z)-3,3,3-trideuterioprop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101120890
dimethyl 3-[(Z)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 122381620
dimethyl 3-triethylsilylcyclopent-3-ene-1,1-dicarboxylate
CID 10913555
methyl (3aS,8aS)-5-ethenyl-8a-hydroxy-1,2,3,4,7,8-hexahydroazulene-3a-carboxylate
CID 135039887
dimethyl 3-(4-methoxyphenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 10902346
dimethyl 3-ethenyl-4-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10561083
tetramethyl 1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 73407881
tetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054538
methyl (2R)-2-[[(1S)-1-amino-3-ethenylcyclopent-3-ene-1-carbonyl]amino]-3-methylbutanoate
CID 10989203
methyl 1-benzoyl-3-formylcyclohex-3-ene-1-carboxylate
CID 71567742
dimethyl (3Z)-3-(1-acetyloxyethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate
CID 102208222

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-deuterioethenyl)cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(2-deuterioethenyl)cyclopent-3-ene-1,1-dicarboxylate (CID 23630776) is dimethyl 3-(2-deuterioethenyl)cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-deuterioethenyl)cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-deuterioethenyl)cyclopent-3-ene-1,1-dicarboxylate is [2H]/C=C/C1=CCC(C(=O)OC)(C(=O)OC)C1.
What is the InChIKey of dimethyl 3-(2-deuterioethenyl)cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is PQXCWIHMZLPGAX-HUFRLMNVSA-N. The full InChI is InChI=1S/C11H14O4/c1-4-8-5-6-11(7-8,9(12)14-2)10(13)15-3/h4-5H,1,6-7H2,2-3H3/i1D/b4-1+.
What are the key properties of dimethyl 3-(2-deuterioethenyl)cyclopent-3-ene-1,1-dicarboxylate?
dimethyl 3-(2-deuterioethenyl)cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 211.24 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-deuterioethenyl)cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 23630776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).