(E)-9-nitropentadec-9-enoic acid

C15H27NO4 — CID 87201518

IUPAC(E)-9-nitropentadec-9-enoic acid
SMILESCCCCC/C=C(\CCCCCCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C15H27NO4/c1-2-3-4-8-11-14(16(19)20)12-9-6-5-7-10-13-15(17)18/h11H,2-10,12-13H2,1H3,(H,17,18)/b14-11+
InChIKeyAFVMHUCSSSRWSI-SDNWHVSQSA-N
MW285.38 g/mol
LogP4.54
Rot. Bonds13

About (E)-9-nitropentadec-9-enoic acid

(E)-9-nitropentadec-9-enoic acid (PubChem CID 87201518) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is (E)-9-nitropentadec-9-enoic acid.

Molecular Properties

Compound Name(E)-9-nitropentadec-9-enoic acid
PubChem CID87201518
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name(E)-9-nitropentadec-9-enoic acid
SMILESCCCCC/C=C(\CCCCCCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C15H27NO4/c1-2-3-4-8-11-14(16(19)20)12-9-6-5-7-10-13-15(17)18/h11H,2-10,12-13H2,1H3,(H,17,18)/b14-11+
InChIKeyAFVMHUCSSSRWSI-SDNWHVSQSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-9-nitropentadec-9-enoic acid?
The IUPAC name of (E)-9-nitropentadec-9-enoic acid (CID 87201518) is (E)-9-nitropentadec-9-enoic acid.
What is the SMILES notation for (E)-9-nitropentadec-9-enoic acid?
The canonical SMILES for (E)-9-nitropentadec-9-enoic acid is CCCCC/C=C(\CCCCCCCC(=O)O)[N+](=O)[O-].
What is the InChIKey of (E)-9-nitropentadec-9-enoic acid?
The InChIKey is AFVMHUCSSSRWSI-SDNWHVSQSA-N. The full InChI is InChI=1S/C15H27NO4/c1-2-3-4-8-11-14(16(19)20)12-9-6-5-7-10-13-15(17)18/h11H,2-10,12-13H2,1H3,(H,17,18)/b14-11+.
What are the key properties of (E)-9-nitropentadec-9-enoic acid?
(E)-9-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 (E)-9-nitropentadec-9-enoic acid is sourced from PubChem (CID 87201518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).