12-azidooctadec-9-enoic acid

C18H33N3O2 — CID 53422645

IUPAC12-azidooctadec-9-enoic acid
SMILESCCCCCCC(CC=CCCCCCCCC(=O)O)N=[N+]=[N-]
InChIInChI=1S/C18H33N3O2/c1-2-3-4-11-14-17(20-21-19)15-12-9-7-5-6-8-10-13-16-18(22)23/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,22,23)
InChIKeyXRCPMRYVFRFJPE-UHFFFAOYSA-N
MW323.48 g/mol
LogP6.40
Rot. Bonds16

About 12-azidooctadec-9-enoic acid

12-azidooctadec-9-enoic acid (PubChem CID 53422645) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 12-azidooctadec-9-enoic acid.

Molecular Properties

Compound Name12-azidooctadec-9-enoic acid
PubChem CID53422645
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Name12-azidooctadec-9-enoic acid
SMILESCCCCCCC(CC=CCCCCCCCC(=O)O)N=[N+]=[N-]
InChIInChI=1S/C18H33N3O2/c1-2-3-4-11-14-17(20-21-19)15-12-9-7-5-6-8-10-13-16-18(22)23/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,22,23)
InChIKeyXRCPMRYVFRFJPE-UHFFFAOYSA-N
XLogP6.40
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
(Z)-9-methylheptadec-6-enoic acid
CID 52921788
12-hydroxyicos-14-enoic acid
CID 169277255
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
[(Z)-17-carboxyheptadec-9-enyl]-trioctylphosphanium
CID 87530983
(Z)-12,13-dihydroxyoctadec-9-enoic acid
CID 10236635
(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171
CID 131874957
CID 131874957
sodium;hydride;(Z)-octadec-9-enoic acid
CID 172995005
sodium;hexadec-9-enoic acid;hydride
CID 172998914
(E)-nonadec-7-enoic acid
CID 5312514

Frequently Asked Questions

What is the IUPAC name of 12-azidooctadec-9-enoic acid?
The IUPAC name of 12-azidooctadec-9-enoic acid (CID 53422645) is 12-azidooctadec-9-enoic acid.
What is the SMILES notation for 12-azidooctadec-9-enoic acid?
The canonical SMILES for 12-azidooctadec-9-enoic acid is CCCCCCC(CC=CCCCCCCCC(=O)O)N=[N+]=[N-].
What is the InChIKey of 12-azidooctadec-9-enoic acid?
The InChIKey is XRCPMRYVFRFJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-2-3-4-11-14-17(20-21-19)15-12-9-7-5-6-8-10-13-16-18(22)23/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,22,23).
What are the key properties of 12-azidooctadec-9-enoic acid?
12-azidooctadec-9-enoic acid has a molecular weight of 323.48 g/mol, XLogP of 6.40, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-azidooctadec-9-enoic acid is sourced from PubChem (CID 53422645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).