1-(5-heptyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone

C12H21NO2 — CID 102418661

IUPAC1-(5-heptyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone
SMILESCCCCCCCC1CC(C(C)=O)=NO1
InChIInChI=1S/C12H21NO2/c1-3-4-5-6-7-8-11-9-12(10(2)14)13-15-11/h11H,3-9H2,1-2H3
InChIKeyHFXUTZBCTMWBMP-UHFFFAOYSA-N
MW211.30 g/mol
LogP3.08
Rot. Bonds7

About 1-(5-heptyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone

1-(5-heptyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone (PubChem CID 102418661) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-(5-heptyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(5-heptyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone
PubChem CID102418661
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-(5-heptyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone
SMILESCCCCCCCC1CC(C(C)=O)=NO1
InChIInChI=1S/C12H21NO2/c1-3-4-5-6-7-8-11-9-12(10(2)14)13-15-11/h11H,3-9H2,1-2H3
InChIKeyHFXUTZBCTMWBMP-UHFFFAOYSA-N
XLogP3.08
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-butyl-4,5-dihydro-1,2-oxazol-3-yl)pentan-1-one
CID 15192473
3-(5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)propanoic acid
CID 14616471
acetylene;(5R)-3-methyl-5-pentyl-4,5-dihydro-1,2-oxazole
CID 143617767
N-methyl-5-propyl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 53359296
5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole
CID 86091004
4-dodecyloxetan-2-one
CID 90110174
5-ethyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 105428413
5-octyl-3-pyridin-4-yl-4,5-dihydro-1,2-oxazole
CID 91719392
methyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate
CID 7319745
5-butyl-3-methoxy-4,5-dihydro-1,2-oxazole
CID 13301196
N-methyl-5-(3-nitropropyl)-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 23643402
1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone
CID 102418662

Frequently Asked Questions

What is the IUPAC name of 1-(5-heptyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone?
The IUPAC name of 1-(5-heptyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone (CID 102418661) is 1-(5-heptyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone.
What is the SMILES notation for 1-(5-heptyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone?
The canonical SMILES for 1-(5-heptyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone is CCCCCCCC1CC(C(C)=O)=NO1.
What is the InChIKey of 1-(5-heptyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone?
The InChIKey is HFXUTZBCTMWBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-4-5-6-7-8-11-9-12(10(2)14)13-15-11/h11H,3-9H2,1-2H3.
What are the key properties of 1-(5-heptyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone?
1-(5-heptyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone has a molecular weight of 211.30 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-heptyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone is sourced from PubChem (CID 102418661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).