4-[(3S)-3-methyloct-1-en-2-yl]-1,3-oxazinan-2-one

C13H23NO2 — CID 118600761

IUPAC4-[(3S)-3-methyloct-1-en-2-yl]-1,3-oxazinan-2-one
SMILESC=C(C1CCOC(=O)N1)[C@@H](C)CCCCC
InChIInChI=1S/C13H23NO2/c1-4-5-6-7-10(2)11(3)12-8-9-16-13(15)14-12/h10,12H,3-9H2,1-2H3,(H,14,15)/t10-,12?/m0/s1
InChIKeyQRCZEFNBTZGLNZ-NUHJPDEHSA-N
MW225.33 g/mol
LogP3.26
Rot. Bonds6

About 4-[(3S)-3-methyloct-1-en-2-yl]-1,3-oxazinan-2-one

4-[(3S)-3-methyloct-1-en-2-yl]-1,3-oxazinan-2-one (PubChem CID 118600761) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 4-[(3S)-3-methyloct-1-en-2-yl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name4-[(3S)-3-methyloct-1-en-2-yl]-1,3-oxazinan-2-one
PubChem CID118600761
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name4-[(3S)-3-methyloct-1-en-2-yl]-1,3-oxazinan-2-one
SMILESC=C(C1CCOC(=O)N1)[C@@H](C)CCCCC
InChIInChI=1S/C13H23NO2/c1-4-5-6-7-10(2)11(3)12-8-9-16-13(15)14-12/h10,12H,3-9H2,1-2H3,(H,14,15)/t10-,12?/m0/s1
InChIKeyQRCZEFNBTZGLNZ-NUHJPDEHSA-N
XLogP3.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-methyloct-1-en-2-yl]-1,3-oxazinan-2-one?
The IUPAC name of 4-[(3S)-3-methyloct-1-en-2-yl]-1,3-oxazinan-2-one (CID 118600761) is 4-[(3S)-3-methyloct-1-en-2-yl]-1,3-oxazinan-2-one.
What is the SMILES notation for 4-[(3S)-3-methyloct-1-en-2-yl]-1,3-oxazinan-2-one?
The canonical SMILES for 4-[(3S)-3-methyloct-1-en-2-yl]-1,3-oxazinan-2-one is C=C(C1CCOC(=O)N1)[C@@H](C)CCCCC.
What is the InChIKey of 4-[(3S)-3-methyloct-1-en-2-yl]-1,3-oxazinan-2-one?
The InChIKey is QRCZEFNBTZGLNZ-NUHJPDEHSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-5-6-7-10(2)11(3)12-8-9-16-13(15)14-12/h10,12H,3-9H2,1-2H3,(H,14,15)/t10-,12?/m0/s1.
What are the key properties of 4-[(3S)-3-methyloct-1-en-2-yl]-1,3-oxazinan-2-one?
4-[(3S)-3-methyloct-1-en-2-yl]-1,3-oxazinan-2-one has a molecular weight of 225.33 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-methyloct-1-en-2-yl]-1,3-oxazinan-2-one is sourced from PubChem (CID 118600761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).