methyl 3-methyl-6-oxohexanoate

C8H14O3 — CID 11194469

IUPACmethyl 3-methyl-6-oxohexanoate
SMILESCOC(=O)CC(C)CCC=O
InChIInChI=1S/C8H14O3/c1-7(4-3-5-9)6-8(10)11-2/h5,7H,3-4,6H2,1-2H3
InChIKeyRIVRMECUVIHGMD-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.16
Rot. Bonds5

About methyl 3-methyl-6-oxohexanoate

methyl 3-methyl-6-oxohexanoate (PubChem CID 11194469) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl 3-methyl-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 3-methyl-6-oxohexanoate
PubChem CID11194469
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl 3-methyl-6-oxohexanoate
SMILESCOC(=O)CC(C)CCC=O
InChIInChI=1S/C8H14O3/c1-7(4-3-5-9)6-8(10)11-2/h5,7H,3-4,6H2,1-2H3
InChIKeyRIVRMECUVIHGMD-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'}

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Related Compounds

methyl 3-methylhept-6-enoate
CID 19865945
methyl 5-iodo-3-methylpentanoate
CID 19767765
3-methyl-6-oxohexanoic acid
CID 73196600
methyl 3-methyltetradec-13-enoate
CID 22752955
methyl (3R)-3-methyltridec-12-enoate
CID 52912715
dimethyl 3-methylnonadecanedioate
CID 89439795
methyl 3-methylnonadecanoate
CID 71374081
methyl 3,6-dimethyltetracosanoate
CID 568165
methyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate
CID 53471938
methyl 3,20,20-trimethylhenicosanoate
CID 568121
methyl 4-iodo-3-methylbutanoate
CID 59650925
methyl 3-methyl-5-oxohexanoate
CID 13198405

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-6-oxohexanoate?
The IUPAC name of methyl 3-methyl-6-oxohexanoate (CID 11194469) is methyl 3-methyl-6-oxohexanoate.
What is the SMILES notation for methyl 3-methyl-6-oxohexanoate?
The canonical SMILES for methyl 3-methyl-6-oxohexanoate is COC(=O)CC(C)CCC=O.
What is the InChIKey of methyl 3-methyl-6-oxohexanoate?
The InChIKey is RIVRMECUVIHGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-7(4-3-5-9)6-8(10)11-2/h5,7H,3-4,6H2,1-2H3.
What are the key properties of methyl 3-methyl-6-oxohexanoate?
methyl 3-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 3-methyl-6-oxohexanoate is sourced from PubChem (CID 11194469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).