(E)-9-nitrooctadec-9-enoic acid

C18H33NO4 — CID 11645581

IUPAC(E)-9-nitrooctadec-9-enoic acid
SMILESCCCCCCCC/C=C(\CCCCCCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C18H33NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+
InChIKeyCQOAKBVRRVHWKV-SAPNQHFASA-N
MW327.47 g/mol
LogP5.71
Rot. Bonds16

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

(E)-9-nitrooctadec-9-enoic acid (PubChem CID 11645581) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is (E)-9-nitrooctadec-9-enoic acid.

Molecular Properties

Compound Name(E)-9-nitrooctadec-9-enoic acid
PubChem CID11645581
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Name(E)-9-nitrooctadec-9-enoic acid
SMILESCCCCCCCC/C=C(\CCCCCCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C18H33NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+
InChIKeyCQOAKBVRRVHWKV-SAPNQHFASA-N
XLogP5.71
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.71
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-nitrooctadec-9-enoic acid?
The IUPAC name of (E)-9-nitrooctadec-9-enoic acid (CID 11645581) is (E)-9-nitrooctadec-9-enoic acid.
What is the SMILES notation for (E)-9-nitrooctadec-9-enoic acid?
The canonical SMILES for (E)-9-nitrooctadec-9-enoic acid is CCCCCCCC/C=C(\CCCCCCCC(=O)O)[N+](=O)[O-].
What is the InChIKey of (E)-9-nitrooctadec-9-enoic acid?
The InChIKey is CQOAKBVRRVHWKV-SAPNQHFASA-N. The full InChI is InChI=1S/C18H33NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+.
What are the key properties of (E)-9-nitrooctadec-9-enoic acid?
(E)-9-nitrooctadec-9-enoic acid has a molecular weight of 327.47 g/mol, XLogP of 5.71, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-nitrooctadec-9-enoic acid is sourced from PubChem (CID 11645581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).