3-octadec-9-enyl-2H-1,3-oxazin-6-one

C22H39NO2 — CID 66985808

IUPAC3-octadec-9-enyl-2H-1,3-oxazin-6-one
SMILESCCCCCCCCC=CCCCCCCCCN1C=CC(=O)OC1
InChIInChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-20-18-22(24)25-21-23/h9-10,18,20H,2-8,11-17,19,21H2,1H3
InChIKeyPFYPMQDSRXTRLX-UHFFFAOYSA-N
MW349.56 g/mol
LogP6.35
Rot. Bonds16

About 3-octadec-9-enyl-2H-1,3-oxazin-6-one

3-octadec-9-enyl-2H-1,3-oxazin-6-one (PubChem CID 66985808) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is 3-octadec-9-enyl-2H-1,3-oxazin-6-one.

Molecular Properties

Compound Name3-octadec-9-enyl-2H-1,3-oxazin-6-one
PubChem CID66985808
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC Name3-octadec-9-enyl-2H-1,3-oxazin-6-one
SMILESCCCCCCCCC=CCCCCCCCCN1C=CC(=O)OC1
InChIInChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-20-18-22(24)25-21-23/h9-10,18,20H,2-8,11-17,19,21H2,1H3
InChIKeyPFYPMQDSRXTRLX-UHFFFAOYSA-N
XLogP6.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(Z)-tetradec-9-enyl]-1,3-oxazolidin-2-one
CID 70290547
1-[(Z)-icos-9-enyl]-4,5-dihydroimidazole
CID 141148808
1-[(E)-docos-13-enyl]-5-oxopyrrolidine-3-carboxylic acid
CID 6366428
3-methyl-1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione
CID 67764127
1-[(E)-octadec-9-enyl]azepan-2-one
CID 22476676
(E)-hexacos-10-ene
CID 22172169
(E)-hexadec-6-ene
CID 5352260
(Z)-docos-9-ene
CID 11690102
nonacos-6-ene
CID 25200821
(E)-nonacos-10-ene
CID 14367300
nonacos-7-ene
CID 71381021
(Z)-triacont-9-ene
CID 57484178

Frequently Asked Questions

What is the IUPAC name of 3-octadec-9-enyl-2H-1,3-oxazin-6-one?
The IUPAC name of 3-octadec-9-enyl-2H-1,3-oxazin-6-one (CID 66985808) is 3-octadec-9-enyl-2H-1,3-oxazin-6-one.
What is the SMILES notation for 3-octadec-9-enyl-2H-1,3-oxazin-6-one?
The canonical SMILES for 3-octadec-9-enyl-2H-1,3-oxazin-6-one is CCCCCCCCC=CCCCCCCCCN1C=CC(=O)OC1.
What is the InChIKey of 3-octadec-9-enyl-2H-1,3-oxazin-6-one?
The InChIKey is PFYPMQDSRXTRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-20-18-22(24)25-21-23/h9-10,18,20H,2-8,11-17,19,21H2,1H3.
What are the key properties of 3-octadec-9-enyl-2H-1,3-oxazin-6-one?
3-octadec-9-enyl-2H-1,3-oxazin-6-one has a molecular weight of 349.56 g/mol, XLogP of 6.35, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadec-9-enyl-2H-1,3-oxazin-6-one is sourced from PubChem (CID 66985808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).