methyl 3-methyl-5-oxohexanoate

C8H14O3 — CID 13198405

IUPACmethyl 3-methyl-5-oxohexanoate
SMILESCOC(=O)CC(C)CC(C)=O
InChIInChI=1S/C8H14O3/c1-6(4-7(2)9)5-8(10)11-3/h6H,4-5H2,1-3H3
InChIKeyQIZFMIXTHKTRJG-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.16
Rot. Bonds4

About methyl 3-methyl-5-oxohexanoate

methyl 3-methyl-5-oxohexanoate (PubChem CID 13198405) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl 3-methyl-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 3-methyl-5-oxohexanoate
PubChem CID13198405
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl 3-methyl-5-oxohexanoate
SMILESCOC(=O)CC(C)CC(C)=O
InChIInChI=1S/C8H14O3/c1-6(4-7(2)9)5-8(10)11-3/h6H,4-5H2,1-3H3
InChIKeyQIZFMIXTHKTRJG-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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

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Related Compounds

methyl (3S)-5-chloro-3-methyl-5-oxopentanoate
CID 86665257
methyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate
CID 53471938
methyl 4-iodo-3-methylbutanoate
CID 59650925
methyl 3-methoxy-5-oxohexanoate
CID 166967447
methyl 5-iodo-3-methylpentanoate
CID 19767765
methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate
CID 58092548
methyl 3-(hydroxyamino)butanoate
CID 103282672
methyl 3,4-dimethylpentanoate
CID 554058
methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate
CID 170849534
methyl 4-cyano-3-methylbutanoate
CID 83479099
acetic acid;methyl (3S)-3-amino-4-methylpentanoate
CID 119081529
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-oxohexanoate?
The IUPAC name of methyl 3-methyl-5-oxohexanoate (CID 13198405) is methyl 3-methyl-5-oxohexanoate.
What is the SMILES notation for methyl 3-methyl-5-oxohexanoate?
The canonical SMILES for methyl 3-methyl-5-oxohexanoate is COC(=O)CC(C)CC(C)=O.
What is the InChIKey of methyl 3-methyl-5-oxohexanoate?
The InChIKey is QIZFMIXTHKTRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(4-7(2)9)5-8(10)11-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 3-methyl-5-oxohexanoate?
methyl 3-methyl-5-oxohexanoate has a molecular weight of 158.20 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-oxohexanoate is sourced from PubChem (CID 13198405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).