methyl 3-[(E)-pentadec-1-enyl]-2H-azirine-2-carboxylate

C19H33NO2 — CID 5386785

IUPACmethyl 3-[(E)-pentadec-1-enyl]-2H-azirine-2-carboxylate
SMILESCCCCCCCCCCCCC/C=C/C1=NC1C(=O)OC
InChIInChI=1S/C19H33NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20-17)19(21)22-2/h15-16,18H,3-14H2,1-2H3/b16-15+
InChIKeyUOLCWKPNWDZCIP-FOCLMDBBSA-N
MW307.48 g/mol
LogP5.24
Rot. Bonds14

About methyl 3-[(E)-pentadec-1-enyl]-2H-azirine-2-carboxylate

methyl 3-[(E)-pentadec-1-enyl]-2H-azirine-2-carboxylate (PubChem CID 5386785) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is methyl 3-[(E)-pentadec-1-enyl]-2H-azirine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(E)-pentadec-1-enyl]-2H-azirine-2-carboxylate
PubChem CID5386785
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Namemethyl 3-[(E)-pentadec-1-enyl]-2H-azirine-2-carboxylate
SMILESCCCCCCCCCCCCC/C=C/C1=NC1C(=O)OC
InChIInChI=1S/C19H33NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20-17)19(21)22-2/h15-16,18H,3-14H2,1-2H3/b16-15+
InChIKeyUOLCWKPNWDZCIP-FOCLMDBBSA-N
XLogP5.24
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.48
LogP ≤ 55.24
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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Related Compounds

methyl (2R)-3-[(E)-pentadec-1-enyl]-2H-azirine-2-carboxylate
CID 10244717
methyl (2R)-3-[(Z)-hept-1-enyl]-2H-azirine-2-carboxylate
CID 46844312
methyl (Z)-hexadec-3-enoate
CID 91746830
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl dodec-5-enoate
CID 86010951
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
methyl tridec-3-enoate
CID 72597559
carbonic acid;(Z)-octadec-9-ene
CID 87599003

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-pentadec-1-enyl]-2H-azirine-2-carboxylate?
The IUPAC name of methyl 3-[(E)-pentadec-1-enyl]-2H-azirine-2-carboxylate (CID 5386785) is methyl 3-[(E)-pentadec-1-enyl]-2H-azirine-2-carboxylate.
What is the SMILES notation for methyl 3-[(E)-pentadec-1-enyl]-2H-azirine-2-carboxylate?
The canonical SMILES for methyl 3-[(E)-pentadec-1-enyl]-2H-azirine-2-carboxylate is CCCCCCCCCCCCC/C=C/C1=NC1C(=O)OC.
What is the InChIKey of methyl 3-[(E)-pentadec-1-enyl]-2H-azirine-2-carboxylate?
The InChIKey is UOLCWKPNWDZCIP-FOCLMDBBSA-N. The full InChI is InChI=1S/C19H33NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20-17)19(21)22-2/h15-16,18H,3-14H2,1-2H3/b16-15+.
What are the key properties of methyl 3-[(E)-pentadec-1-enyl]-2H-azirine-2-carboxylate?
methyl 3-[(E)-pentadec-1-enyl]-2H-azirine-2-carboxylate has a molecular weight of 307.48 g/mol, XLogP of 5.24, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-pentadec-1-enyl]-2H-azirine-2-carboxylate is sourced from PubChem (CID 5386785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).