[(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate

C25H39N3O3 — CID 15297547

IUPAC[(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)c1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C25H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(29)23(27-28-26)21-31-25(30)22-18-15-14-16-19-22/h14-20,23-24,29H,2-13,21H2,1H3/b20-17+/t23-,24+/m0/s1
InChIKeyZSGMHFRGQVFHKF-MLQNYIGJSA-N
MW429.61 g/mol
LogP7.14
Rot. Bonds18

About [(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate

[(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate (PubChem CID 15297547) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is [(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate.

Molecular Properties

Compound Name[(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate
PubChem CID15297547
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC Name[(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)c1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C25H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(29)23(27-28-26)21-31-25(30)22-18-15-14-16-19-22/h14-20,23-24,29H,2-13,21H2,1H3/b20-17+/t23-,24+/m0/s1
InChIKeyZSGMHFRGQVFHKF-MLQNYIGJSA-N
XLogP7.14
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2-azido-1-hydroxyoctadec-4-en-3-yl) benzoate
CID 500038
[(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] benzoate
CID 71308686
[(E,2S,3S)-2-azido-3-hydroxyoctadec-4-enyl] dihydrogen phosphate
CID 162672091
[(2S,3R,4E,8E,10E)-2-azido-1-hydroxy-9-methyloctadeca-4,8,10-trien-3-yl] benzoate
CID 45258619
[(E,2S,3R)-2-azido-1-dimethylsilyl-1-[(2-methylpropan-2-yl)oxy]undec-4-en-3-yl] benzoate
CID 152761516
[(2R,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] benzoate
CID 57393198
[(2S,3R)-2-azido-1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate
CID 56612809
[(2R,3S,4S,5R,6R)-6-[(2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-5-benzoyloxy-3,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]oxan-2-yl]methyl benzoate
CID 154164393
[(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene
CID 10413843
(E,2S,3S)-2-(benzhydrylideneamino)octadec-4-en-3-ol
CID 10366367
2-aminodecyl benzoate
CID 141308993
[(E,2S,3R)-2-azido-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate
CID 10818216

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate?
The IUPAC name of [(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate (CID 15297547) is [(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate.
What is the SMILES notation for [(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate?
The canonical SMILES for [(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)c1ccccc1)N=[N+]=[N-].
What is the InChIKey of [(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate?
The InChIKey is ZSGMHFRGQVFHKF-MLQNYIGJSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(29)23(27-28-26)21-31-25(30)22-18-15-14-16-19-22/h14-20,23-24,29H,2-13,21H2,1H3/b20-17+/t23-,24+/m0/s1.
What are the key properties of [(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate?
[(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate has a molecular weight of 429.61 g/mol, XLogP of 7.14, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate is sourced from PubChem (CID 15297547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).