dimethyl 2,5,5-trideuterio-4-(deuteriomethyl)-3-methylcyclopent-2-ene-1,1-dicarboxylate

C11H16O4 — CID 90850027

IUPACdimethyl 2,5,5-trideuterio-4-(deuteriomethyl)-3-methylcyclopent-2-ene-1,1-dicarboxylate
SMILES[2H]CC1C(C)=C([2H])C(C(=O)OC)(C(=O)OC)C1([2H])[2H]
InChIInChI=1S/C11H16O4/c1-7-5-11(6-8(7)2,9(12)14-3)10(13)15-4/h5,8H,6H2,1-4H3/i2D,5D,6D2
InChIKeyAOIPBNPRSYWDDQ-METRLNRXSA-N
MW216.27 g/mol
LogP1.30
Rot. Bonds3

About dimethyl 2,5,5-trideuterio-4-(deuteriomethyl)-3-methylcyclopent-2-ene-1,1-dicarboxylate

dimethyl 2,5,5-trideuterio-4-(deuteriomethyl)-3-methylcyclopent-2-ene-1,1-dicarboxylate (PubChem CID 90850027) has the molecular formula C11H16O4 and a molecular weight of 216.27 g/mol. Its IUPAC name is dimethyl 2,5,5-trideuterio-4-(deuteriomethyl)-3-methylcyclopent-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5,5-trideuterio-4-(deuteriomethyl)-3-methylcyclopent-2-ene-1,1-dicarboxylate
PubChem CID90850027
Molecular FormulaC11H16O4
Molecular Weight216.27 g/mol
Exact Mass216.13
IUPAC Namedimethyl 2,5,5-trideuterio-4-(deuteriomethyl)-3-methylcyclopent-2-ene-1,1-dicarboxylate
SMILES[2H]CC1C(C)=C([2H])C(C(=O)OC)(C(=O)OC)C1([2H])[2H]
InChIInChI=1S/C11H16O4/c1-7-5-11(6-8(7)2,9(12)14-3)10(13)15-4/h5,8H,6H2,1-4H3/i2D,5D,6D2
InChIKeyAOIPBNPRSYWDDQ-METRLNRXSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5,5-trideuterio-4-(deuteriomethyl)-3-methylcyclopent-2-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 2,5,5-trideuterio-4-(deuteriomethyl)-3-methylcyclopent-2-ene-1,1-dicarboxylate (CID 90850027) is dimethyl 2,5,5-trideuterio-4-(deuteriomethyl)-3-methylcyclopent-2-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2,5,5-trideuterio-4-(deuteriomethyl)-3-methylcyclopent-2-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2,5,5-trideuterio-4-(deuteriomethyl)-3-methylcyclopent-2-ene-1,1-dicarboxylate is [2H]CC1C(C)=C([2H])C(C(=O)OC)(C(=O)OC)C1([2H])[2H].
What is the InChIKey of dimethyl 2,5,5-trideuterio-4-(deuteriomethyl)-3-methylcyclopent-2-ene-1,1-dicarboxylate?
The InChIKey is AOIPBNPRSYWDDQ-METRLNRXSA-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/i2D,5D,6D2.
What are the key properties of dimethyl 2,5,5-trideuterio-4-(deuteriomethyl)-3-methylcyclopent-2-ene-1,1-dicarboxylate?
dimethyl 2,5,5-trideuterio-4-(deuteriomethyl)-3-methylcyclopent-2-ene-1,1-dicarboxylate has a molecular weight of 216.27 g/mol, XLogP of 1.30, 3 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-4-(deuteriomethyl)-3-methylcyclopent-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 90850027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).