10-nitropentadec-9-enoic acid

C15H27NO4 — CID 90972434

IUPAC10-nitropentadec-9-enoic acid
SMILESCCCCCC(=CCCCCCCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C15H27NO4/c1-2-3-8-11-14(16(19)20)12-9-6-4-5-7-10-13-15(17)18/h12H,2-11,13H2,1H3,(H,17,18)
InChIKeyWVPBBAWQXXVIHX-UHFFFAOYSA-N
MW285.38 g/mol
LogP4.54
Rot. Bonds13

About 10-nitropentadec-9-enoic acid

10-nitropentadec-9-enoic acid (PubChem CID 90972434) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 10-nitropentadec-9-enoic acid.

Molecular Properties

Compound Name10-nitropentadec-9-enoic acid
PubChem CID90972434
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name10-nitropentadec-9-enoic acid
SMILESCCCCCC(=CCCCCCCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C15H27NO4/c1-2-3-8-11-14(16(19)20)12-9-6-4-5-7-10-13-15(17)18/h12H,2-11,13H2,1H3,(H,17,18)
InChIKeyWVPBBAWQXXVIHX-UHFFFAOYSA-N
XLogP4.54
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-nitropentadec-9-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-nitropentadec-9-enoic acid?
The IUPAC name of 10-nitropentadec-9-enoic acid (CID 90972434) is 10-nitropentadec-9-enoic acid.
What is the SMILES notation for 10-nitropentadec-9-enoic acid?
The canonical SMILES for 10-nitropentadec-9-enoic acid is CCCCCC(=CCCCCCCCC(=O)O)[N+](=O)[O-].
What is the InChIKey of 10-nitropentadec-9-enoic acid?
The InChIKey is WVPBBAWQXXVIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-2-3-8-11-14(16(19)20)12-9-6-4-5-7-10-13-15(17)18/h12H,2-11,13H2,1H3,(H,17,18).
What are the key properties of 10-nitropentadec-9-enoic acid?
10-nitropentadec-9-enoic acid has a molecular weight of 285.38 g/mol, XLogP of 4.54, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-nitropentadec-9-enoic acid is sourced from PubChem (CID 90972434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).