methyl 4-methyl-6-oxohexanoate

C8H14O3 — CID 24976623

IUPACmethyl 4-methyl-6-oxohexanoate
SMILESCOC(=O)CCC(C)CC=O
InChIInChI=1S/C8H14O3/c1-7(5-6-9)3-4-8(10)11-2/h6-7H,3-5H2,1-2H3
InChIKeyGLWKKPUBEBUMRT-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.16
Rot. Bonds5

About methyl 4-methyl-6-oxohexanoate

methyl 4-methyl-6-oxohexanoate (PubChem CID 24976623) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl 4-methyl-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 4-methyl-6-oxohexanoate
PubChem CID24976623
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl 4-methyl-6-oxohexanoate
SMILESCOC(=O)CCC(C)CC=O
InChIInChI=1S/C8H14O3/c1-7(5-6-9)3-4-8(10)11-2/h6-7H,3-5H2,1-2H3
InChIKeyGLWKKPUBEBUMRT-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-methyl-6-oxohexanoate with MolForge

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

Launch Full Analysis

Related Compounds

dimethyl 4-methylheptanedioate
CID 521222
dimethyl 4,9-dimethyldodecanedioate
CID 102494316
methyl (4S)-5-hydroxy-4-methylpentanoate
CID 162445793
(3R)-3,7-dimethyl-6-oxooctanal
CID 59012716
methyl (4R)-6-methoxy-4-methylhexanoate
CID 10931927
(3-methoxy-3-oxopropyl)-trimethylphosphanium
CID 87216267
dimethyl 4-methyltetradecanedioate
CID 87116988
methyl (4R)-4-formylhexanoate
CID 12728710
methyl (4S)-4,13-dimethyltetradecanoate
CID 169491618
methyl 4,11-dimethyldodecanoate
CID 139586473
methyl 5,5,5-trifluoro-4-methylpentanoate
CID 154460395
7-bromo-3,8-dimethyl-6-oxononanal
CID 57321141

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-6-oxohexanoate?
The IUPAC name of methyl 4-methyl-6-oxohexanoate (CID 24976623) is methyl 4-methyl-6-oxohexanoate.
What is the SMILES notation for methyl 4-methyl-6-oxohexanoate?
The canonical SMILES for methyl 4-methyl-6-oxohexanoate is COC(=O)CCC(C)CC=O.
What is the InChIKey of methyl 4-methyl-6-oxohexanoate?
The InChIKey is GLWKKPUBEBUMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-7(5-6-9)3-4-8(10)11-2/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 4-methyl-6-oxohexanoate?
methyl 4-methyl-6-oxohexanoate has a molecular weight of 158.20 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-6-oxohexanoate is sourced from PubChem (CID 24976623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).