2-octadecyl-6H-1,3-oxazine

C22H41NO — CID 54076826

IUPAC2-octadecyl-6H-1,3-oxazine
SMILESCCCCCCCCCCCCCCCCCCC1=NC=CCO1
InChIInChI=1S/C22H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-23-20-18-21-24-22/h18,20H,2-17,19,21H2,1H3
InChIKeyMKHHNMBMAFDQTI-UHFFFAOYSA-N
MW335.58 g/mol
LogP7.58
Rot. Bonds17

About 2-octadecyl-6H-1,3-oxazine

2-octadecyl-6H-1,3-oxazine (PubChem CID 54076826) has the molecular formula C22H41NO and a molecular weight of 335.58 g/mol. Its IUPAC name is 2-octadecyl-6H-1,3-oxazine.

Molecular Properties

Compound Name2-octadecyl-6H-1,3-oxazine
PubChem CID54076826
Molecular FormulaC22H41NO
Molecular Weight335.58 g/mol
Exact Mass335.32
IUPAC Name2-octadecyl-6H-1,3-oxazine
SMILESCCCCCCCCCCCCCCCCCCC1=NC=CCO1
InChIInChI=1S/C22H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-23-20-18-21-24-22/h18,20H,2-17,19,21H2,1H3
InChIKeyMKHHNMBMAFDQTI-UHFFFAOYSA-N
XLogP7.58
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 57.58
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

2-hexyl-6H-1,3-oxazine
CID 54330229
4-ethyl-2-heptyl-4,5-dihydro-1,3-oxazole
CID 19844013
2-nonadecyl-4,5-dihydro-1,3-oxazole
CID 22999535
2-tetradecyl-4,5-dihydro-1,3-oxazole;2-tridecyl-4,5-dihydro-1,3-oxazole
CID 22999547
2-tetradecyl-5,6-dihydro-4H-1,3-oxazine
CID 169221826
2-decyl-5,6-dihydro-4H-1,3-oxazine
CID 169221818
2-heptadecyl-4-methyl-4,5-dihydro-1,3-oxazole;4-methyl-2-pentadecyl-4,5-dihydro-1,3-oxazole
CID 70405269
2-docosyl-5,6-dihydro-4H-1,3-oxazine
CID 169221785
4-ethyl-4-methyl-2-undecyl-5H-1,3-oxazole
CID 143317146
14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 102066946
17-hexyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 12543485
2,22-dihexyl-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene
CID 15832773

Frequently Asked Questions

What is the IUPAC name of 2-octadecyl-6H-1,3-oxazine?
The IUPAC name of 2-octadecyl-6H-1,3-oxazine (CID 54076826) is 2-octadecyl-6H-1,3-oxazine.
What is the SMILES notation for 2-octadecyl-6H-1,3-oxazine?
The canonical SMILES for 2-octadecyl-6H-1,3-oxazine is CCCCCCCCCCCCCCCCCCC1=NC=CCO1.
What is the InChIKey of 2-octadecyl-6H-1,3-oxazine?
The InChIKey is MKHHNMBMAFDQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-23-20-18-21-24-22/h18,20H,2-17,19,21H2,1H3.
What are the key properties of 2-octadecyl-6H-1,3-oxazine?
2-octadecyl-6H-1,3-oxazine has a molecular weight of 335.58 g/mol, XLogP of 7.58, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecyl-6H-1,3-oxazine is sourced from PubChem (CID 54076826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).