dimethyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate

C13H18O5 — CID 140656556

IUPACdimethyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(C)C(C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C13H18O5/c1-7-9(11(15)17-4)8(14)6-13(2,3)10(7)12(16)18-5/h10H,6H2,1-5H3
InChIKeySLTJJTNYGVSRJG-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.26
Rot. Bonds2

About dimethyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate

dimethyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate (PubChem CID 140656556) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is dimethyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate
PubChem CID140656556
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namedimethyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(C)C(C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C13H18O5/c1-7-9(11(15)17-4)8(14)6-13(2,3)10(7)12(16)18-5/h10H,6H2,1-5H3
InChIKeySLTJJTNYGVSRJG-UHFFFAOYSA-N
XLogP1.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate?
The IUPAC name of dimethyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate (CID 140656556) is dimethyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate is COC(=O)C1=C(C)C(C(=O)OC)C(C)(C)CC1=O.
What is the InChIKey of dimethyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate?
The InChIKey is SLTJJTNYGVSRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-7-9(11(15)17-4)8(14)6-13(2,3)10(7)12(16)18-5/h10H,6H2,1-5H3.
What are the key properties of dimethyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate?
dimethyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate is sourced from PubChem (CID 140656556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).