(2-azido-1-hydroxyoctadec-4-en-3-yl) benzoate

C25H39N3O3 — CID 500038

IUPAC(2-azido-1-hydroxyoctadec-4-en-3-yl) benzoate
SMILESCCCCCCCCCCCCCC=CC(OC(=O)c1ccccc1)C(CO)N=[N+]=[N-]
InChIInChI=1S/C25H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(23(21-29)27-28-26)31-25(30)22-18-15-14-16-19-22/h14-20,23-24,29H,2-13,21H2,1H3
InChIKeyORUYONFWESLTQS-UHFFFAOYSA-N
MW429.61 g/mol
LogP7.14
Rot. Bonds18

About (2-azido-1-hydroxyoctadec-4-en-3-yl) benzoate

(2-azido-1-hydroxyoctadec-4-en-3-yl) benzoate (PubChem CID 500038) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is (2-azido-1-hydroxyoctadec-4-en-3-yl) benzoate.

Molecular Properties

Compound Name(2-azido-1-hydroxyoctadec-4-en-3-yl) benzoate
PubChem CID500038
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC Name(2-azido-1-hydroxyoctadec-4-en-3-yl) benzoate
SMILESCCCCCCCCCCCCCC=CC(OC(=O)c1ccccc1)C(CO)N=[N+]=[N-]
InChIInChI=1S/C25H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(23(21-29)27-28-26)31-25(30)22-18-15-14-16-19-22/h14-20,23-24,29H,2-13,21H2,1H3
InChIKeyORUYONFWESLTQS-UHFFFAOYSA-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

[(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
[(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate
CID 15297547
[(E,2S,3S)-2-(benzhydrylideneamino)-1-hydroxyoctadec-4-en-3-yl] 2,2-dimethylpropanoate
CID 10973634
[(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
[(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
[(2S,3R)-1-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azidoundec-4-en-3-yl] benzoate
CID 56626157
(4-benzoyloxy-3,6-dimethyltridec-7-en-2-yl) benzoate
CID 172551638
[(E,2S,3R)-2-azido-1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate
CID 86751610
(E,2R)-2-[(1S)-1-azido-2-hydroxyethyl]-2-hydroxy-1-phenylheptadec-3-en-1-one
CID 18658409
[(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-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadec-4-en-3-yl] benzoate
CID 90436229

Frequently Asked Questions

What is the IUPAC name of (2-azido-1-hydroxyoctadec-4-en-3-yl) benzoate?
The IUPAC name of (2-azido-1-hydroxyoctadec-4-en-3-yl) benzoate (CID 500038) is (2-azido-1-hydroxyoctadec-4-en-3-yl) benzoate.
What is the SMILES notation for (2-azido-1-hydroxyoctadec-4-en-3-yl) benzoate?
The canonical SMILES for (2-azido-1-hydroxyoctadec-4-en-3-yl) benzoate is CCCCCCCCCCCCCC=CC(OC(=O)c1ccccc1)C(CO)N=[N+]=[N-].
What is the InChIKey of (2-azido-1-hydroxyoctadec-4-en-3-yl) benzoate?
The InChIKey is ORUYONFWESLTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(23(21-29)27-28-26)31-25(30)22-18-15-14-16-19-22/h14-20,23-24,29H,2-13,21H2,1H3.
What are the key properties of (2-azido-1-hydroxyoctadec-4-en-3-yl) benzoate?
(2-azido-1-hydroxyoctadec-4-en-3-yl) 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 (2-azido-1-hydroxyoctadec-4-en-3-yl) benzoate is sourced from PubChem (CID 500038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).