methyl 2,2,6-trimethyl-3-oxoheptanoate

C11H20O3 — CID 91150314

IUPACmethyl 2,2,6-trimethyl-3-oxoheptanoate
SMILESCOC(=O)C(C)(C)C(=O)CCC(C)C
InChIInChI=1S/C11H20O3/c1-8(2)6-7-9(12)11(3,4)10(13)14-5/h8H,6-7H2,1-5H3
InChIKeyJBYCHHFDMUMYQF-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.19
Rot. Bonds5

About methyl 2,2,6-trimethyl-3-oxoheptanoate

methyl 2,2,6-trimethyl-3-oxoheptanoate (PubChem CID 91150314) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is methyl 2,2,6-trimethyl-3-oxoheptanoate.

Molecular Properties

Compound Namemethyl 2,2,6-trimethyl-3-oxoheptanoate
PubChem CID91150314
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namemethyl 2,2,6-trimethyl-3-oxoheptanoate
SMILESCOC(=O)C(C)(C)C(=O)CCC(C)C
InChIInChI=1S/C11H20O3/c1-8(2)6-7-9(12)11(3,4)10(13)14-5/h8H,6-7H2,1-5H3
InChIKeyJBYCHHFDMUMYQF-UHFFFAOYSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2,2,6-trimethyl-3-oxoheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,6-trimethyl-3-oxoheptanoate?
The IUPAC name of methyl 2,2,6-trimethyl-3-oxoheptanoate (CID 91150314) is methyl 2,2,6-trimethyl-3-oxoheptanoate.
What is the SMILES notation for methyl 2,2,6-trimethyl-3-oxoheptanoate?
The canonical SMILES for methyl 2,2,6-trimethyl-3-oxoheptanoate is COC(=O)C(C)(C)C(=O)CCC(C)C.
What is the InChIKey of methyl 2,2,6-trimethyl-3-oxoheptanoate?
The InChIKey is JBYCHHFDMUMYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-8(2)6-7-9(12)11(3,4)10(13)14-5/h8H,6-7H2,1-5H3.
What are the key properties of methyl 2,2,6-trimethyl-3-oxoheptanoate?
methyl 2,2,6-trimethyl-3-oxoheptanoate has a molecular weight of 200.28 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,6-trimethyl-3-oxoheptanoate is sourced from PubChem (CID 91150314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).