methyl 3,3-dimethyl-6-oxo-5-(2-oxopropyl)cyclohexene-1-carboxylate

C13H18O4 — CID 134157495

IUPACmethyl 3,3-dimethyl-6-oxo-5-(2-oxopropyl)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(C)CC(CC(C)=O)C1=O
InChIInChI=1S/C13H18O4/c1-8(14)5-9-6-13(2,3)7-10(11(9)15)12(16)17-4/h7,9H,5-6H2,1-4H3
InChIKeyUVMNZEYQIXSKMA-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.68
Rot. Bonds3

About methyl 3,3-dimethyl-6-oxo-5-(2-oxopropyl)cyclohexene-1-carboxylate

methyl 3,3-dimethyl-6-oxo-5-(2-oxopropyl)cyclohexene-1-carboxylate (PubChem CID 134157495) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl 3,3-dimethyl-6-oxo-5-(2-oxopropyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-6-oxo-5-(2-oxopropyl)cyclohexene-1-carboxylate
PubChem CID134157495
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl 3,3-dimethyl-6-oxo-5-(2-oxopropyl)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(C)CC(CC(C)=O)C1=O
InChIInChI=1S/C13H18O4/c1-8(14)5-9-6-13(2,3)7-10(11(9)15)12(16)17-4/h7,9H,5-6H2,1-4H3
InChIKeyUVMNZEYQIXSKMA-UHFFFAOYSA-N
XLogP1.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 3,3-dimethyl-6-oxo-5-(2-oxopropyl)cyclohexene-1-carboxylate?
The IUPAC name of methyl 3,3-dimethyl-6-oxo-5-(2-oxopropyl)cyclohexene-1-carboxylate (CID 134157495) is methyl 3,3-dimethyl-6-oxo-5-(2-oxopropyl)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 3,3-dimethyl-6-oxo-5-(2-oxopropyl)cyclohexene-1-carboxylate?
The canonical SMILES for methyl 3,3-dimethyl-6-oxo-5-(2-oxopropyl)cyclohexene-1-carboxylate is COC(=O)C1=CC(C)(C)CC(CC(C)=O)C1=O.
What is the InChIKey of methyl 3,3-dimethyl-6-oxo-5-(2-oxopropyl)cyclohexene-1-carboxylate?
The InChIKey is UVMNZEYQIXSKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-8(14)5-9-6-13(2,3)7-10(11(9)15)12(16)17-4/h7,9H,5-6H2,1-4H3.
What are the key properties of methyl 3,3-dimethyl-6-oxo-5-(2-oxopropyl)cyclohexene-1-carboxylate?
methyl 3,3-dimethyl-6-oxo-5-(2-oxopropyl)cyclohexene-1-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-6-oxo-5-(2-oxopropyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 134157495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).