3-oct-1-ynyl-5-prop-2-enyl-1,3-oxazinan-2-one

C15H23NO2 — CID 11521643

IUPAC3-oct-1-ynyl-5-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1COC(=O)N(C#CCCCCCC)C1
InChIInChI=1S/C15H23NO2/c1-3-5-6-7-8-9-11-16-12-14(10-4-2)13-18-15(16)17/h4,14H,2-3,5-8,10,12-13H2,1H3
InChIKeyIGXJACVOFZEXGI-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.56
Rot. Bonds6

About 3-oct-1-ynyl-5-prop-2-enyl-1,3-oxazinan-2-one

3-oct-1-ynyl-5-prop-2-enyl-1,3-oxazinan-2-one (PubChem CID 11521643) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 3-oct-1-ynyl-5-prop-2-enyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-oct-1-ynyl-5-prop-2-enyl-1,3-oxazinan-2-one
PubChem CID11521643
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name3-oct-1-ynyl-5-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1COC(=O)N(C#CCCCCCC)C1
InChIInChI=1S/C15H23NO2/c1-3-5-6-7-8-9-11-16-12-14(10-4-2)13-18-15(16)17/h4,14H,2-3,5-8,10,12-13H2,1H3
InChIKeyIGXJACVOFZEXGI-UHFFFAOYSA-N
XLogP3.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-[(Z)-oct-1-enyl]-5-prop-2-enyl-1,3-oxazinan-2-one
CID 11680396
(5S)-3-buta-1,2-dienyl-5-prop-2-enyl-1,3-oxazinan-2-one
CID 12173739

Frequently Asked Questions

What is the IUPAC name of 3-oct-1-ynyl-5-prop-2-enyl-1,3-oxazinan-2-one?
The IUPAC name of 3-oct-1-ynyl-5-prop-2-enyl-1,3-oxazinan-2-one (CID 11521643) is 3-oct-1-ynyl-5-prop-2-enyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-oct-1-ynyl-5-prop-2-enyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-oct-1-ynyl-5-prop-2-enyl-1,3-oxazinan-2-one is C=CCC1COC(=O)N(C#CCCCCCC)C1.
What is the InChIKey of 3-oct-1-ynyl-5-prop-2-enyl-1,3-oxazinan-2-one?
The InChIKey is IGXJACVOFZEXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-5-6-7-8-9-11-16-12-14(10-4-2)13-18-15(16)17/h4,14H,2-3,5-8,10,12-13H2,1H3.
What are the key properties of 3-oct-1-ynyl-5-prop-2-enyl-1,3-oxazinan-2-one?
3-oct-1-ynyl-5-prop-2-enyl-1,3-oxazinan-2-one has a molecular weight of 249.35 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oct-1-ynyl-5-prop-2-enyl-1,3-oxazinan-2-one is sourced from PubChem (CID 11521643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).