dimethyl 4,6,6-trimethylcyclohex-3-ene-1,1-dicarboxylate

C13H20O4 — CID 15153869

IUPACdimethyl 4,6,6-trimethylcyclohex-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC=C(C)CC1(C)C
InChIInChI=1S/C13H20O4/c1-9-6-7-13(10(14)16-4,11(15)17-5)12(2,3)8-9/h6H,7-8H2,1-5H3
InChIKeyZKSUFFOPWIYFSG-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.09
Rot. Bonds2

About dimethyl 4,6,6-trimethylcyclohex-3-ene-1,1-dicarboxylate

dimethyl 4,6,6-trimethylcyclohex-3-ene-1,1-dicarboxylate (PubChem CID 15153869) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is dimethyl 4,6,6-trimethylcyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,6,6-trimethylcyclohex-3-ene-1,1-dicarboxylate
PubChem CID15153869
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namedimethyl 4,6,6-trimethylcyclohex-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC=C(C)CC1(C)C
InChIInChI=1S/C13H20O4/c1-9-6-7-13(10(14)16-4,11(15)17-5)12(2,3)8-9/h6H,7-8H2,1-5H3
InChIKeyZKSUFFOPWIYFSG-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.09
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 4,6,6-trimethylcyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 4,6,6-trimethylcyclohex-3-ene-1,1-dicarboxylate (CID 15153869) is dimethyl 4,6,6-trimethylcyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 4,6,6-trimethylcyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 4,6,6-trimethylcyclohex-3-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC=C(C)CC1(C)C.
What is the InChIKey of dimethyl 4,6,6-trimethylcyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is ZKSUFFOPWIYFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-9-6-7-13(10(14)16-4,11(15)17-5)12(2,3)8-9/h6H,7-8H2,1-5H3.
What are the key properties of dimethyl 4,6,6-trimethylcyclohex-3-ene-1,1-dicarboxylate?
dimethyl 4,6,6-trimethylcyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,6,6-trimethylcyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 15153869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).