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

C11H16O4 — CID 91472862

IUPACdimethyl 4-deuterio-3-(deuteriomethyl)-4-methylcyclopent-2-ene-1,1-dicarboxylate
SMILES[2H]CC1=CC(C(=O)OC)(C(=O)OC)CC1([2H])C
InChIInChI=1S/C11H16O4/c1-7-5-11(6-8(7)2,9(12)14-3)10(13)15-4/h5,8H,6H2,1-4H3/i1D,8D
InChIKeyAOIPBNPRSYWDDQ-NRIOPPFLSA-N
MW214.26 g/mol
LogP1.30
Rot. Bonds3

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

dimethyl 4-deuterio-3-(deuteriomethyl)-4-methylcyclopent-2-ene-1,1-dicarboxylate (PubChem CID 91472862) has the molecular formula C11H16O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is dimethyl 4-deuterio-3-(deuteriomethyl)-4-methylcyclopent-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-deuterio-3-(deuteriomethyl)-4-methylcyclopent-2-ene-1,1-dicarboxylate
PubChem CID91472862
Molecular FormulaC11H16O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namedimethyl 4-deuterio-3-(deuteriomethyl)-4-methylcyclopent-2-ene-1,1-dicarboxylate
SMILES[2H]CC1=CC(C(=O)OC)(C(=O)OC)CC1([2H])C
InChIInChI=1S/C11H16O4/c1-7-5-11(6-8(7)2,9(12)14-3)10(13)15-4/h5,8H,6H2,1-4H3/i1D,8D
InChIKeyAOIPBNPRSYWDDQ-NRIOPPFLSA-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 ≤ 500214.26
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-deuterio-3-(deuteriomethyl)-4-methylcyclopent-2-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 4-deuterio-3-(deuteriomethyl)-4-methylcyclopent-2-ene-1,1-dicarboxylate (CID 91472862) is dimethyl 4-deuterio-3-(deuteriomethyl)-4-methylcyclopent-2-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 4-deuterio-3-(deuteriomethyl)-4-methylcyclopent-2-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 4-deuterio-3-(deuteriomethyl)-4-methylcyclopent-2-ene-1,1-dicarboxylate is [2H]CC1=CC(C(=O)OC)(C(=O)OC)CC1([2H])C.
What is the InChIKey of dimethyl 4-deuterio-3-(deuteriomethyl)-4-methylcyclopent-2-ene-1,1-dicarboxylate?
The InChIKey is AOIPBNPRSYWDDQ-NRIOPPFLSA-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/i1D,8D.
What are the key properties of dimethyl 4-deuterio-3-(deuteriomethyl)-4-methylcyclopent-2-ene-1,1-dicarboxylate?
dimethyl 4-deuterio-3-(deuteriomethyl)-4-methylcyclopent-2-ene-1,1-dicarboxylate has a molecular weight of 214.26 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 4-deuterio-3-(deuteriomethyl)-4-methylcyclopent-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 91472862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).