3-methyl-N-(1-oxohexan-3-yl)octanamide

C15H29NO2 — CID 170597956

IUPAC3-methyl-N-(1-oxohexan-3-yl)octanamide
SMILESCCCCCC(C)CC(=O)NC(CC=O)CCC
InChIInChI=1S/C15H29NO2/c1-4-6-7-9-13(3)12-15(18)16-14(8-5-2)10-11-17/h11,13-14H,4-10,12H2,1-3H3,(H,16,18)
InChIKeyKJMRKSTXKCYVAG-UHFFFAOYSA-N
MW255.40 g/mol
LogP3.47
Rot. Bonds11

About 3-methyl-N-(1-oxohexan-3-yl)octanamide

3-methyl-N-(1-oxohexan-3-yl)octanamide (PubChem CID 170597956) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is 3-methyl-N-(1-oxohexan-3-yl)octanamide.

Molecular Properties

Compound Name3-methyl-N-(1-oxohexan-3-yl)octanamide
PubChem CID170597956
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name3-methyl-N-(1-oxohexan-3-yl)octanamide
SMILESCCCCCC(C)CC(=O)NC(CC=O)CCC
InChIInChI=1S/C15H29NO2/c1-4-6-7-9-13(3)12-15(18)16-14(8-5-2)10-11-17/h11,13-14H,4-10,12H2,1-3H3,(H,16,18)
InChIKeyKJMRKSTXKCYVAG-UHFFFAOYSA-N
XLogP3.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[(2R)-1-hydroxyhexan-2-yl]-3-methyltetradecanamide
CID 88590856
3-methyl-N-[1-oxo-1-[[1-oxo-1-[[1-oxo-1-(2-oxononan-4-ylamino)octan-3-yl]amino]octan-3-yl]amino]octan-3-yl]octanamide
CID 170391705
3-methyloctanoic acid
CID 5312327
3-methylnonadecanoic acid
CID 13392624
(3S)-3-methylhexadecanoic acid
CID 54227409
6,10-dimethylpentadecan-8-one
CID 150688801
(3R)-3-hydroxy-N-[6-oxo-1-(pentylamino)hexan-2-yl]tetradecanamide
CID 91135893
(2S)-2-(3-methyldodecanoylamino)pentanedioic acid
CID 90258202
N-octan-4-ylpentanamide
CID 91803774
N-[1-(2,7-dioxooctan-4-ylamino)-7-(methylamino)-1-oxoheptan-3-yl]-3-methylheptanamide
CID 170598047
N-(1-aminohexan-2-yl)-3-methylpentanamide
CID 114875681
(3S)-6-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-1-[[(3S)-6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]-3-(propanoylamino)hexanamide
CID 59074650

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(1-oxohexan-3-yl)octanamide?
The IUPAC name of 3-methyl-N-(1-oxohexan-3-yl)octanamide (CID 170597956) is 3-methyl-N-(1-oxohexan-3-yl)octanamide.
What is the SMILES notation for 3-methyl-N-(1-oxohexan-3-yl)octanamide?
The canonical SMILES for 3-methyl-N-(1-oxohexan-3-yl)octanamide is CCCCCC(C)CC(=O)NC(CC=O)CCC.
What is the InChIKey of 3-methyl-N-(1-oxohexan-3-yl)octanamide?
The InChIKey is KJMRKSTXKCYVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-4-6-7-9-13(3)12-15(18)16-14(8-5-2)10-11-17/h11,13-14H,4-10,12H2,1-3H3,(H,16,18).
What are the key properties of 3-methyl-N-(1-oxohexan-3-yl)octanamide?
3-methyl-N-(1-oxohexan-3-yl)octanamide has a molecular weight of 255.40 g/mol, XLogP of 3.47, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(1-oxohexan-3-yl)octanamide is sourced from PubChem (CID 170597956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).