azane;[(Z)-octadec-9-enyl] nitrate

C18H38N2O3 — CID 88697342

IUPACazane;[(Z)-octadec-9-enyl] nitrate
SMILESCCCCCCCC/C=C\CCCCCCCCO[N+](=O)[O-].N
InChIInChI=1S/C18H35NO3.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19(20)21;/h9-10H,2-8,11-18H2,1H3;1H3/b10-9-;
InChIKeyOWXVUHZTYGTYKD-KVVVOXFISA-N
MW330.51 g/mol
LogP6.39
Rot. Bonds17

About azane;[(Z)-octadec-9-enyl] nitrate

azane;[(Z)-octadec-9-enyl] nitrate (PubChem CID 88697342) has the molecular formula C18H38N2O3 and a molecular weight of 330.51 g/mol. Its IUPAC name is azane;[(Z)-octadec-9-enyl] nitrate.

Molecular Properties

Compound Nameazane;[(Z)-octadec-9-enyl] nitrate
PubChem CID88697342
Molecular FormulaC18H38N2O3
Molecular Weight330.51 g/mol
Exact Mass330.29
IUPAC Nameazane;[(Z)-octadec-9-enyl] nitrate
SMILESCCCCCCCC/C=C\CCCCCCCCO[N+](=O)[O-].N
InChIInChI=1S/C18H35NO3.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19(20)21;/h9-10H,2-8,11-18H2,1H3;1H3/b10-9-;
InChIKeyOWXVUHZTYGTYKD-KVVVOXFISA-N
XLogP6.39
TPSA87.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;[(Z)-octadec-9-enyl] nitrate?
The IUPAC name of azane;[(Z)-octadec-9-enyl] nitrate (CID 88697342) is azane;[(Z)-octadec-9-enyl] nitrate.
What is the SMILES notation for azane;[(Z)-octadec-9-enyl] nitrate?
The canonical SMILES for azane;[(Z)-octadec-9-enyl] nitrate is CCCCCCCC/C=C\CCCCCCCCO[N+](=O)[O-].N.
What is the InChIKey of azane;[(Z)-octadec-9-enyl] nitrate?
The InChIKey is OWXVUHZTYGTYKD-KVVVOXFISA-N. The full InChI is InChI=1S/C18H35NO3.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19(20)21;/h9-10H,2-8,11-18H2,1H3;1H3/b10-9-;.
What are the key properties of azane;[(Z)-octadec-9-enyl] nitrate?
azane;[(Z)-octadec-9-enyl] nitrate has a molecular weight of 330.51 g/mol, XLogP of 6.39, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[(Z)-octadec-9-enyl] nitrate is sourced from PubChem (CID 88697342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).