4,5-dimethyl-3-oxohexanamide

C8H15NO2 — CID 87390570

IUPAC4,5-dimethyl-3-oxohexanamide
SMILESCC(C)C(C)C(=O)CC(N)=O
InChIInChI=1S/C8H15NO2/c1-5(2)6(3)7(10)4-8(9)11/h5-6H,4H2,1-3H3,(H2,9,11)
InChIKeyTZSIOAQCXVXEAN-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.72
Rot. Bonds4

About 4,5-dimethyl-3-oxohexanamide

4,5-dimethyl-3-oxohexanamide (PubChem CID 87390570) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 4,5-dimethyl-3-oxohexanamide.

Molecular Properties

Compound Name4,5-dimethyl-3-oxohexanamide
PubChem CID87390570
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name4,5-dimethyl-3-oxohexanamide
SMILESCC(C)C(C)C(=O)CC(N)=O
InChIInChI=1S/C8H15NO2/c1-5(2)6(3)7(10)4-8(9)11/h5-6H,4H2,1-3H3,(H2,9,11)
InChIKeyTZSIOAQCXVXEAN-UHFFFAOYSA-N
XLogP0.72
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.72
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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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-oxohexanamide?
The IUPAC name of 4,5-dimethyl-3-oxohexanamide (CID 87390570) is 4,5-dimethyl-3-oxohexanamide.
What is the SMILES notation for 4,5-dimethyl-3-oxohexanamide?
The canonical SMILES for 4,5-dimethyl-3-oxohexanamide is CC(C)C(C)C(=O)CC(N)=O.
What is the InChIKey of 4,5-dimethyl-3-oxohexanamide?
The InChIKey is TZSIOAQCXVXEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-5(2)6(3)7(10)4-8(9)11/h5-6H,4H2,1-3H3,(H2,9,11).
What are the key properties of 4,5-dimethyl-3-oxohexanamide?
4,5-dimethyl-3-oxohexanamide has a molecular weight of 157.21 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-oxohexanamide is sourced from PubChem (CID 87390570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).