4-methyl-3-oxohexanamide

C7H13NO2 — CID 91421150

IUPAC4-methyl-3-oxohexanamide
SMILESCCC(C)C(=O)CC(N)=O
InChIInChI=1S/C7H13NO2/c1-3-5(2)6(9)4-7(8)10/h5H,3-4H2,1-2H3,(H2,8,10)
InChIKeyGVLUIDFSVFWIHI-UHFFFAOYSA-N
MW143.19 g/mol
LogP0.48
Rot. Bonds4

About 4-methyl-3-oxohexanamide

4-methyl-3-oxohexanamide (PubChem CID 91421150) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 4-methyl-3-oxohexanamide.

Molecular Properties

Compound Name4-methyl-3-oxohexanamide
PubChem CID91421150
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name4-methyl-3-oxohexanamide
SMILESCCC(C)C(=O)CC(N)=O
InChIInChI=1S/C7H13NO2/c1-3-5(2)6(9)4-7(8)10/h5H,3-4H2,1-2H3,(H2,8,10)
InChIKeyGVLUIDFSVFWIHI-UHFFFAOYSA-N
XLogP0.48
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-methylheptane-2,4-dione
CID 59270261
3,4,5-trimethylhept-3-enamide
CID 123981814
ethyl (4S)-4-methyl-3-oxohexanoate
CID 58970620
(4S)-4-amino-3-oxopentanamide
CID 23519305
1-amino-3-methylpentan-2-one;hydrochloride
CID 154878698
4,5-dimethyl-3-oxohexanamide
CID 87390570
methane;2-methylbutanamide
CID 158835184
2-[ethyl-(3-methyl-2-oxopentyl)amino]acetamide
CID 103103137
5-amino-4-methyl-3-oxohexanamide
CID 123318073
4-(dibromomethyl)-3-oxohexanamide
CID 139749504
1,1-dimethoxy-5-methylheptane-2,4-dione
CID 165474571
2,5-dimethylheptan-4-one
CID 12580686

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-oxohexanamide?
The IUPAC name of 4-methyl-3-oxohexanamide (CID 91421150) is 4-methyl-3-oxohexanamide.
What is the SMILES notation for 4-methyl-3-oxohexanamide?
The canonical SMILES for 4-methyl-3-oxohexanamide is CCC(C)C(=O)CC(N)=O.
What is the InChIKey of 4-methyl-3-oxohexanamide?
The InChIKey is GVLUIDFSVFWIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-3-5(2)6(9)4-7(8)10/h5H,3-4H2,1-2H3,(H2,8,10).
What are the key properties of 4-methyl-3-oxohexanamide?
4-methyl-3-oxohexanamide has a molecular weight of 143.19 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-oxohexanamide is sourced from PubChem (CID 91421150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).