9-nitrooctadeca-10,12-dienoic acid

C18H31NO4 — CID 91348065

IUPAC9-nitrooctadeca-10,12-dienoic acid
SMILESCCCCCC=CC=CC(CCCCCCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C18H31NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)
InChIKeyJKYMCQWRCGVEFY-UHFFFAOYSA-N
MW325.45 g/mol
LogP5.14
Rot. Bonds15

About 9-nitrooctadeca-10,12-dienoic acid

9-nitrooctadeca-10,12-dienoic acid (PubChem CID 91348065) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is 9-nitrooctadeca-10,12-dienoic acid.

Molecular Properties

Compound Name9-nitrooctadeca-10,12-dienoic acid
PubChem CID91348065
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name9-nitrooctadeca-10,12-dienoic acid
SMILESCCCCCC=CC=CC(CCCCCCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C18H31NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)
InChIKeyJKYMCQWRCGVEFY-UHFFFAOYSA-N
XLogP5.14
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 ≤ 55.14
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid
CID 170924408
(15S)-15-hydroxyicosa-11,13-dienoic acid
CID 6610219
(10Z,12E,14R)-14-hydroxynonadeca-10,12-dienoic acid
CID 125480190
(6E,8Z,10S)-10-hydroxypentadeca-6,8-dienoic acid
CID 124636388
(7Z,9E)-octadeca-7,9-dienoic acid
CID 10214758
(10E,12E)-octadeca-10,12-dienoic acid
CID 5282801
(9E,11Z)-henicosa-9,11-dienoic acid
CID 102012523
heptacosa-12,14-dienoic acid
CID 172824582
CID 154714396
CID 154714396
(9Z,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
CID 88541975
(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
CID 5280720
(10Z,12E)-9-hydroperoxyoctadeca-10,12-dienoic acid
CID 102326256

Frequently Asked Questions

What is the IUPAC name of 9-nitrooctadeca-10,12-dienoic acid?
The IUPAC name of 9-nitrooctadeca-10,12-dienoic acid (CID 91348065) is 9-nitrooctadeca-10,12-dienoic acid.
What is the SMILES notation for 9-nitrooctadeca-10,12-dienoic acid?
The canonical SMILES for 9-nitrooctadeca-10,12-dienoic acid is CCCCCC=CC=CC(CCCCCCCC(=O)O)[N+](=O)[O-].
What is the InChIKey of 9-nitrooctadeca-10,12-dienoic acid?
The InChIKey is JKYMCQWRCGVEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21).
What are the key properties of 9-nitrooctadeca-10,12-dienoic acid?
9-nitrooctadeca-10,12-dienoic acid has a molecular weight of 325.45 g/mol, XLogP of 5.14, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-nitrooctadeca-10,12-dienoic acid is sourced from PubChem (CID 91348065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).