dimethyl 2,3,4-trimethylcyclopent-3-ene-1,1-dicarboxylate

C12H18O4 — CID 135075349

IUPACdimethyl 2,3,4-trimethylcyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C)=C(C)C1C
InChIInChI=1S/C12H18O4/c1-7-6-12(10(13)15-4,11(14)16-5)9(3)8(7)2/h9H,6H2,1-5H3
InChIKeyMNDCFWTUNAAYLZ-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.70
Rot. Bonds2

About dimethyl 2,3,4-trimethylcyclopent-3-ene-1,1-dicarboxylate

dimethyl 2,3,4-trimethylcyclopent-3-ene-1,1-dicarboxylate (PubChem CID 135075349) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl 2,3,4-trimethylcyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,3,4-trimethylcyclopent-3-ene-1,1-dicarboxylate
PubChem CID135075349
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl 2,3,4-trimethylcyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C)=C(C)C1C
InChIInChI=1S/C12H18O4/c1-7-6-12(10(13)15-4,11(14)16-5)9(3)8(7)2/h9H,6H2,1-5H3
InChIKeyMNDCFWTUNAAYLZ-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.70
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 2,3,4-trimethylcyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 2,3,4-trimethylcyclopent-3-ene-1,1-dicarboxylate (CID 135075349) is dimethyl 2,3,4-trimethylcyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2,3,4-trimethylcyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2,3,4-trimethylcyclopent-3-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(C)=C(C)C1C.
What is the InChIKey of dimethyl 2,3,4-trimethylcyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is MNDCFWTUNAAYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-7-6-12(10(13)15-4,11(14)16-5)9(3)8(7)2/h9H,6H2,1-5H3.
What are the key properties of dimethyl 2,3,4-trimethylcyclopent-3-ene-1,1-dicarboxylate?
dimethyl 2,3,4-trimethylcyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3,4-trimethylcyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 135075349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).