3,5,5-trimethyl-N-(3-oxobutan-2-yl)hexanamide

C13H25NO2 — CID 64997307

IUPAC3,5,5-trimethyl-N-(3-oxobutan-2-yl)hexanamide
SMILESCC(=O)C(C)NC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C13H25NO2/c1-9(8-13(4,5)6)7-12(16)14-10(2)11(3)15/h9-10H,7-8H2,1-6H3,(H,14,16)
InChIKeyUKRBNVFKKFFDGB-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.54
Rot. Bonds5

About 3,5,5-trimethyl-N-(3-oxobutan-2-yl)hexanamide

3,5,5-trimethyl-N-(3-oxobutan-2-yl)hexanamide (PubChem CID 64997307) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3,5,5-trimethyl-N-(3-oxobutan-2-yl)hexanamide.

Molecular Properties

Compound Name3,5,5-trimethyl-N-(3-oxobutan-2-yl)hexanamide
PubChem CID64997307
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3,5,5-trimethyl-N-(3-oxobutan-2-yl)hexanamide
SMILESCC(=O)C(C)NC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C13H25NO2/c1-9(8-13(4,5)6)7-12(16)14-10(2)11(3)15/h9-10H,7-8H2,1-6H3,(H,14,16)
InChIKeyUKRBNVFKKFFDGB-UHFFFAOYSA-N
XLogP2.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-N-[(2S)-3-oxobutan-2-yl]butanamide
CID 90264855
3,5,5-trimethylhexanehydrazide
CID 142619235
N-(1-amino-3-methylbutan-2-yl)-3,5,5-trimethylhexanamide
CID 65190783
(2R)-4-amino-4-oxo-2-(3,5,5-trimethylhexanoylamino)butanoic acid
CID 114004733
manganese;3,5,5-trimethylhexanoic acid
CID 170844741
3,5,5-trimethylhexanoic acid;zirconium
CID 174506676
N-(3-oxobutan-2-yl)propanamide
CID 22943760
N-(2-amino-2-methylpropyl)-3,5,5-trimethylhexanamide
CID 115303265
N-(1-hydroxy-2-methylpropan-2-yl)-3,5,5-trimethylhexanamide
CID 43500958
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3,5,5-trimethylhexanamide
CID 77038692
N-(1-amino-1-sulfanylidenepentan-3-yl)-3,5,5-trimethylhexanamide
CID 62651644
N-(2-chloroethyl)-3,5,5-trimethylhexanamide
CID 61286860

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-N-(3-oxobutan-2-yl)hexanamide?
The IUPAC name of 3,5,5-trimethyl-N-(3-oxobutan-2-yl)hexanamide (CID 64997307) is 3,5,5-trimethyl-N-(3-oxobutan-2-yl)hexanamide.
What is the SMILES notation for 3,5,5-trimethyl-N-(3-oxobutan-2-yl)hexanamide?
The canonical SMILES for 3,5,5-trimethyl-N-(3-oxobutan-2-yl)hexanamide is CC(=O)C(C)NC(=O)CC(C)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-N-(3-oxobutan-2-yl)hexanamide?
The InChIKey is UKRBNVFKKFFDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-9(8-13(4,5)6)7-12(16)14-10(2)11(3)15/h9-10H,7-8H2,1-6H3,(H,14,16).
What are the key properties of 3,5,5-trimethyl-N-(3-oxobutan-2-yl)hexanamide?
3,5,5-trimethyl-N-(3-oxobutan-2-yl)hexanamide has a molecular weight of 227.35 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-N-(3-oxobutan-2-yl)hexanamide is sourced from PubChem (CID 64997307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).