5-methyl-3-octyl-4,5-dihydro-1,2-oxazole

C12H23NO — CID 164671064

IUPAC5-methyl-3-octyl-4,5-dihydro-1,2-oxazole
SMILESCCCCCCCCC1=NOC(C)C1
InChIInChI=1S/C12H23NO/c1-3-4-5-6-7-8-9-12-10-11(2)14-13-12/h11H,3-10H2,1-2H3
InChIKeyCTIJKIKJXZMQAS-UHFFFAOYSA-N
MW197.32 g/mol
LogP3.90
Rot. Bonds7

About 5-methyl-3-octyl-4,5-dihydro-1,2-oxazole

5-methyl-3-octyl-4,5-dihydro-1,2-oxazole (PubChem CID 164671064) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 5-methyl-3-octyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-octyl-4,5-dihydro-1,2-oxazole
PubChem CID164671064
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name5-methyl-3-octyl-4,5-dihydro-1,2-oxazole
SMILESCCCCCCCCC1=NOC(C)C1
InChIInChI=1S/C12H23NO/c1-3-4-5-6-7-8-9-12-10-11(2)14-13-12/h11H,3-10H2,1-2H3
InChIKeyCTIJKIKJXZMQAS-UHFFFAOYSA-N
XLogP3.90
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-pentyl-5,6-dihydro-4H-oxazine
CID 13789900
5-Methyl-3-pentyl-4,5-dihydro-1,2-oxazole
CID 23396999
5-Hexyl-3-methyl-4,5-dihydro-1,2-oxazole
CID 12794211
3,5-Dibutyl-4,5-dihydro-1,2-oxazole
CID 121216456
3-Butyl-5-(2-methylpropyl)-4,5-dihydro-1,2-oxazole
CID 135039737
(5R)-3-ethyl-5-[(1R)-1-fluorodecyl]-4,5-dihydro-1,2-oxazole
CID 101334638
(5R)-3-ethyl-5-[(1S)-1-fluorodecyl]-4,5-dihydro-1,2-oxazole
CID 101334639
3-pentyl-5,6-dihydro-4H-oxazine
CID 13789891
3-Butyl-4,5-dihydro-1,2-oxazole
CID 12415358
3-Methyl-5-pentyl-4,5-dihydro-1,2-oxazole
CID 13165515
3-Methyl-5-butylisoxazoline
CID 13358884
N-dodecoxypropan-2-imine
CID 13454287

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-octyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-methyl-3-octyl-4,5-dihydro-1,2-oxazole (CID 164671064) is 5-methyl-3-octyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-octyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-methyl-3-octyl-4,5-dihydro-1,2-oxazole is CCCCCCCCC1=NOC(C)C1.
What is the InChIKey of 5-methyl-3-octyl-4,5-dihydro-1,2-oxazole?
The InChIKey is CTIJKIKJXZMQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-3-4-5-6-7-8-9-12-10-11(2)14-13-12/h11H,3-10H2,1-2H3.
What are the key properties of 5-methyl-3-octyl-4,5-dihydro-1,2-oxazole?
5-methyl-3-octyl-4,5-dihydro-1,2-oxazole has a molecular weight of 197.32 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-octyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 164671064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).