dimethyl 2,5,5-trideuterio-3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate

C11H16O4 — CID 90733899

IUPACdimethyl 2,5,5-trideuterio-3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate
SMILES[2H]C1=C(C)C(C)C([2H])([2H])C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O4/c1-7-5-11(6-8(7)2,9(12)14-3)10(13)15-4/h5,8H,6H2,1-4H3/i5D,6D2
InChIKeyAOIPBNPRSYWDDQ-FFTSUDIOSA-N
MW215.26 g/mol
LogP1.30
Rot. Bonds2

About dimethyl 2,5,5-trideuterio-3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate

dimethyl 2,5,5-trideuterio-3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate (PubChem CID 90733899) has the molecular formula C11H16O4 and a molecular weight of 215.26 g/mol. Its IUPAC name is dimethyl 2,5,5-trideuterio-3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5,5-trideuterio-3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate
PubChem CID90733899
Molecular FormulaC11H16O4
Molecular Weight215.26 g/mol
Exact Mass215.12
IUPAC Namedimethyl 2,5,5-trideuterio-3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate
SMILES[2H]C1=C(C)C(C)C([2H])([2H])C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O4/c1-7-5-11(6-8(7)2,9(12)14-3)10(13)15-4/h5,8H,6H2,1-4H3/i5D,6D2
InChIKeyAOIPBNPRSYWDDQ-FFTSUDIOSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.30
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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Related Compounds

Diethyl 2-cyclopenten-1-ylmalonate
CID 96203
2-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 119800
3-Cyclopentene-1-acetic acid, 2,2,3-trimethyl-, ethyl ester
CID 21156141
Diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10977178
3-Cyclopentene-1,1-dicarboxylic acid, 3,4-dimethyl-, dimethyl ester
CID 11127576
Diethyl 3-prop-1-en-2-ylcyclopent-3-ene-1,1-dicarboxylate
CID 11184313
methyl (1S,5S)-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate
CID 15226282
Diethyl cyclohept-3-ene-1,1-dicarboxylate
CID 86183831
Diethyl allyl-2-cyclopenten-1-ylmalonate
CID 15162980
Dimethyl bicyclo[3.1.0]hex-2-ene-6,6-dicarboxylate
CID 320841
Dimethyl 3-methylene-4-vinyl-1,1-cyclopentanedicarboxylate
CID 10537100
Dimethyl 3-ethenyl-4-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10561083

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5,5-trideuterio-3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 2,5,5-trideuterio-3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate (CID 90733899) is dimethyl 2,5,5-trideuterio-3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2,5,5-trideuterio-3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2,5,5-trideuterio-3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate is [2H]C1=C(C)C(C)C([2H])([2H])C1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2,5,5-trideuterio-3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate?
The InChIKey is AOIPBNPRSYWDDQ-FFTSUDIOSA-N. The full InChI is InChI=1S/C11H16O4/c1-7-5-11(6-8(7)2,9(12)14-3)10(13)15-4/h5,8H,6H2,1-4H3/i5D,6D2.
What are the key properties of dimethyl 2,5,5-trideuterio-3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate?
dimethyl 2,5,5-trideuterio-3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate has a molecular weight of 215.26 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5,5-trideuterio-3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 90733899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).