(9Z,12E)-12-nitrooctadeca-9,12-dienoic acid

C18H31NO4 — CID 5282316

IUPAC(9Z,12E)-12-nitrooctadeca-9,12-dienoic acid
SMILESCCCCC/C=C(\C/C=C\CCCCCCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/b12-9-,17-14+
InChIKeyZYFTUIURWQWFKQ-QIAGQCQHSA-N
MW325.45 g/mol
LogP5.49
Rot. Bonds15

About (9Z,12E)-12-nitrooctadeca-9,12-dienoic acid

(9Z,12E)-12-nitrooctadeca-9,12-dienoic acid (PubChem CID 5282316) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is (9Z,12E)-12-nitrooctadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(9Z,12E)-12-nitrooctadeca-9,12-dienoic acid
PubChem CID5282316
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name(9Z,12E)-12-nitrooctadeca-9,12-dienoic acid
SMILESCCCCC/C=C(\C/C=C\CCCCCCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/b12-9-,17-14+
InChIKeyZYFTUIURWQWFKQ-QIAGQCQHSA-N
XLogP5.49
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 55.49
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 (9Z,12E)-12-nitrooctadeca-9,12-dienoic acid?
The IUPAC name of (9Z,12E)-12-nitrooctadeca-9,12-dienoic acid (CID 5282316) is (9Z,12E)-12-nitrooctadeca-9,12-dienoic acid.
What is the SMILES notation for (9Z,12E)-12-nitrooctadeca-9,12-dienoic acid?
The canonical SMILES for (9Z,12E)-12-nitrooctadeca-9,12-dienoic acid is CCCCC/C=C(\C/C=C\CCCCCCCC(=O)O)[N+](=O)[O-].
What is the InChIKey of (9Z,12E)-12-nitrooctadeca-9,12-dienoic acid?
The InChIKey is ZYFTUIURWQWFKQ-QIAGQCQHSA-N. The full InChI is InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/b12-9-,17-14+.
What are the key properties of (9Z,12E)-12-nitrooctadeca-9,12-dienoic acid?
(9Z,12E)-12-nitrooctadeca-9,12-dienoic acid has a molecular weight of 325.45 g/mol, XLogP of 5.49, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12E)-12-nitrooctadeca-9,12-dienoic acid is sourced from PubChem (CID 5282316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).