2-methyl-5-octan-3-yl-2,5-dihydro-1,4-oxazin-6-one

C13H23NO2 — CID 123202230

IUPAC2-methyl-5-octan-3-yl-2,5-dihydro-1,4-oxazin-6-one
SMILESCCCCCC(CC)C1N=CC(C)OC1=O
InChIInChI=1S/C13H23NO2/c1-4-6-7-8-11(5-2)12-13(15)16-10(3)9-14-12/h9-12H,4-8H2,1-3H3
InChIKeyPFUFGTFWFDRDBY-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.98
Rot. Bonds6

About 2-methyl-5-octan-3-yl-2,5-dihydro-1,4-oxazin-6-one

2-methyl-5-octan-3-yl-2,5-dihydro-1,4-oxazin-6-one (PubChem CID 123202230) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-methyl-5-octan-3-yl-2,5-dihydro-1,4-oxazin-6-one.

Molecular Properties

Compound Name2-methyl-5-octan-3-yl-2,5-dihydro-1,4-oxazin-6-one
PubChem CID123202230
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-methyl-5-octan-3-yl-2,5-dihydro-1,4-oxazin-6-one
SMILESCCCCCC(CC)C1N=CC(C)OC1=O
InChIInChI=1S/C13H23NO2/c1-4-6-7-8-11(5-2)12-13(15)16-10(3)9-14-12/h9-12H,4-8H2,1-3H3
InChIKeyPFUFGTFWFDRDBY-UHFFFAOYSA-N
XLogP2.98
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-octan-3-yl-2,5-dihydro-1,4-oxazin-6-one?
The IUPAC name of 2-methyl-5-octan-3-yl-2,5-dihydro-1,4-oxazin-6-one (CID 123202230) is 2-methyl-5-octan-3-yl-2,5-dihydro-1,4-oxazin-6-one.
What is the SMILES notation for 2-methyl-5-octan-3-yl-2,5-dihydro-1,4-oxazin-6-one?
The canonical SMILES for 2-methyl-5-octan-3-yl-2,5-dihydro-1,4-oxazin-6-one is CCCCCC(CC)C1N=CC(C)OC1=O.
What is the InChIKey of 2-methyl-5-octan-3-yl-2,5-dihydro-1,4-oxazin-6-one?
The InChIKey is PFUFGTFWFDRDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-6-7-8-11(5-2)12-13(15)16-10(3)9-14-12/h9-12H,4-8H2,1-3H3.
What are the key properties of 2-methyl-5-octan-3-yl-2,5-dihydro-1,4-oxazin-6-one?
2-methyl-5-octan-3-yl-2,5-dihydro-1,4-oxazin-6-one has a molecular weight of 225.33 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-octan-3-yl-2,5-dihydro-1,4-oxazin-6-one is sourced from PubChem (CID 123202230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).