16-nitrohexadec-7-enoic acid

C16H29NO4 — CID 91445124

IUPAC16-nitrohexadec-7-enoic acid
SMILESO=C(O)CCCCCC=CCCCCCCCC[N+](=O)[O-]
InChIInChI=1S/C16H29NO4/c18-16(19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(20)21/h2,4H,1,3,5-15H2,(H,18,19)
InChIKeyCZUCTSSOIDMJTR-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.59
Rot. Bonds15

About 16-nitrohexadec-7-enoic acid

16-nitrohexadec-7-enoic acid (PubChem CID 91445124) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 16-nitrohexadec-7-enoic acid.

Molecular Properties

Compound Name16-nitrohexadec-7-enoic acid
PubChem CID91445124
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name16-nitrohexadec-7-enoic acid
SMILESO=C(O)CCCCCC=CCCCCCCCC[N+](=O)[O-]
InChIInChI=1S/C16H29NO4/c18-16(19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(20)21/h2,4H,1,3,5-15H2,(H,18,19)
InChIKeyCZUCTSSOIDMJTR-UHFFFAOYSA-N
XLogP4.59
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.59
H-Bond Donors ≤ 51
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 16-nitrohexadec-7-enoic acid?
The IUPAC name of 16-nitrohexadec-7-enoic acid (CID 91445124) is 16-nitrohexadec-7-enoic acid.
What is the SMILES notation for 16-nitrohexadec-7-enoic acid?
The canonical SMILES for 16-nitrohexadec-7-enoic acid is O=C(O)CCCCCC=CCCCCCCCC[N+](=O)[O-].
What is the InChIKey of 16-nitrohexadec-7-enoic acid?
The InChIKey is CZUCTSSOIDMJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c18-16(19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(20)21/h2,4H,1,3,5-15H2,(H,18,19).
What are the key properties of 16-nitrohexadec-7-enoic acid?
16-nitrohexadec-7-enoic acid has a molecular weight of 299.41 g/mol, XLogP of 4.59, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-nitrohexadec-7-enoic acid is sourced from PubChem (CID 91445124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).