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

C18H35NO3 — CID 88697343

IUPAC[(Z)-octadec-9-enyl] nitrate
SMILESCCCCCCCC/C=C\CCCCCCCCO[N+](=O)[O-]
InChIInChI=1S/C18H35NO3/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/b10-9-
InChIKeyBMMDGILMZBGZOO-KTKRTIGZSA-N
MW313.48 g/mol
LogP6.23
Rot. Bonds17

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

[(Z)-octadec-9-enyl] nitrate (PubChem CID 88697343) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] nitrate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] nitrate
PubChem CID88697343
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Name[(Z)-octadec-9-enyl] nitrate
SMILESCCCCCCCC/C=C\CCCCCCCCO[N+](=O)[O-]
InChIInChI=1S/C18H35NO3/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/b10-9-
InChIKeyBMMDGILMZBGZOO-KTKRTIGZSA-N
XLogP6.23
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.48
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(Z)-octadec-9-enyl] nitrate?
The IUPAC name of [(Z)-octadec-9-enyl] nitrate (CID 88697343) is [(Z)-octadec-9-enyl] nitrate.
What is the SMILES notation for [(Z)-octadec-9-enyl] nitrate?
The canonical SMILES for [(Z)-octadec-9-enyl] nitrate is CCCCCCCC/C=C\CCCCCCCCO[N+](=O)[O-].
What is the InChIKey of [(Z)-octadec-9-enyl] nitrate?
The InChIKey is BMMDGILMZBGZOO-KTKRTIGZSA-N. The full InChI is InChI=1S/C18H35NO3/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/b10-9-.
What are the key properties of [(Z)-octadec-9-enyl] nitrate?
[(Z)-octadec-9-enyl] nitrate has a molecular weight of 313.48 g/mol, XLogP of 6.23, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enyl] nitrate is sourced from PubChem (CID 88697343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).