17-nitroheptadecanal

C17H33NO3 — CID 173492180

IUPAC17-nitroheptadecanal
SMILESO=CCCCCCCCCCCCCCCCC[N+](=O)[O-]
InChIInChI=1S/C17H33NO3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h17H,1-16H2
InChIKeyLQTZMEINYNUQLQ-UHFFFAOYSA-N
MW299.46 g/mol
LogP5.31
Rot. Bonds17

About 17-nitroheptadecanal

17-nitroheptadecanal (PubChem CID 173492180) has the molecular formula C17H33NO3 and a molecular weight of 299.46 g/mol. Its IUPAC name is 17-nitroheptadecanal.

Molecular Properties

Compound Name17-nitroheptadecanal
PubChem CID173492180
Molecular FormulaC17H33NO3
Molecular Weight299.46 g/mol
Exact Mass299.25
IUPAC Name17-nitroheptadecanal
SMILESO=CCCCCCCCCCCCCCCCC[N+](=O)[O-]
InChIInChI=1S/C17H33NO3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h17H,1-16H2
InChIKeyLQTZMEINYNUQLQ-UHFFFAOYSA-N
XLogP5.31
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.46
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 17-nitroheptadecanal?
The IUPAC name of 17-nitroheptadecanal (CID 173492180) is 17-nitroheptadecanal.
What is the SMILES notation for 17-nitroheptadecanal?
The canonical SMILES for 17-nitroheptadecanal is O=CCCCCCCCCCCCCCCCC[N+](=O)[O-].
What is the InChIKey of 17-nitroheptadecanal?
The InChIKey is LQTZMEINYNUQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h17H,1-16H2.
What are the key properties of 17-nitroheptadecanal?
17-nitroheptadecanal has a molecular weight of 299.46 g/mol, XLogP of 5.31, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-nitroheptadecanal is sourced from PubChem (CID 173492180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).