6-butoxy-3-methyl-2-oxido-4-[(E)-pent-3-enyl]-5,6-dihydro-4H-oxazin-2-ium

C14H25NO3 — CID 11043326

IUPAC6-butoxy-3-methyl-2-oxido-4-[(E)-pent-3-enyl]-5,6-dihydro-4H-oxazin-2-ium
SMILESC/C=C/CCC1CC(OCCCC)O[N+]([O-])=C1C
InChIInChI=1S/C14H25NO3/c1-4-6-8-9-13-11-14(17-10-7-5-2)18-15(16)12(13)3/h4,6,13-14H,5,7-11H2,1-3H3/b6-4+
InChIKeyZBBPRNRJDIJHCP-GQCTYLIASA-N
MW255.36 g/mol
LogP3.41
Rot. Bonds7

About 6-butoxy-3-methyl-2-oxido-4-[(E)-pent-3-enyl]-5,6-dihydro-4H-oxazin-2-ium

6-butoxy-3-methyl-2-oxido-4-[(E)-pent-3-enyl]-5,6-dihydro-4H-oxazin-2-ium (PubChem CID 11043326) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 6-butoxy-3-methyl-2-oxido-4-[(E)-pent-3-enyl]-5,6-dihydro-4H-oxazin-2-ium.

Molecular Properties

Compound Name6-butoxy-3-methyl-2-oxido-4-[(E)-pent-3-enyl]-5,6-dihydro-4H-oxazin-2-ium
PubChem CID11043326
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name6-butoxy-3-methyl-2-oxido-4-[(E)-pent-3-enyl]-5,6-dihydro-4H-oxazin-2-ium
SMILESC/C=C/CCC1CC(OCCCC)O[N+]([O-])=C1C
InChIInChI=1S/C14H25NO3/c1-4-6-8-9-13-11-14(17-10-7-5-2)18-15(16)12(13)3/h4,6,13-14H,5,7-11H2,1-3H3/b6-4+
InChIKeyZBBPRNRJDIJHCP-GQCTYLIASA-N
XLogP3.41
TPSA44.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.41
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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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-3-methyl-2-oxido-4-[(E)-pent-3-enyl]-5,6-dihydro-4H-oxazin-2-ium?
The IUPAC name of 6-butoxy-3-methyl-2-oxido-4-[(E)-pent-3-enyl]-5,6-dihydro-4H-oxazin-2-ium (CID 11043326) is 6-butoxy-3-methyl-2-oxido-4-[(E)-pent-3-enyl]-5,6-dihydro-4H-oxazin-2-ium.
What is the SMILES notation for 6-butoxy-3-methyl-2-oxido-4-[(E)-pent-3-enyl]-5,6-dihydro-4H-oxazin-2-ium?
The canonical SMILES for 6-butoxy-3-methyl-2-oxido-4-[(E)-pent-3-enyl]-5,6-dihydro-4H-oxazin-2-ium is C/C=C/CCC1CC(OCCCC)O[N+]([O-])=C1C.
What is the InChIKey of 6-butoxy-3-methyl-2-oxido-4-[(E)-pent-3-enyl]-5,6-dihydro-4H-oxazin-2-ium?
The InChIKey is ZBBPRNRJDIJHCP-GQCTYLIASA-N. The full InChI is InChI=1S/C14H25NO3/c1-4-6-8-9-13-11-14(17-10-7-5-2)18-15(16)12(13)3/h4,6,13-14H,5,7-11H2,1-3H3/b6-4+.
What are the key properties of 6-butoxy-3-methyl-2-oxido-4-[(E)-pent-3-enyl]-5,6-dihydro-4H-oxazin-2-ium?
6-butoxy-3-methyl-2-oxido-4-[(E)-pent-3-enyl]-5,6-dihydro-4H-oxazin-2-ium has a molecular weight of 255.36 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-3-methyl-2-oxido-4-[(E)-pent-3-enyl]-5,6-dihydro-4H-oxazin-2-ium is sourced from PubChem (CID 11043326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).