(9E,12E)-9-nitrooctadeca-9,12-dienal

C18H31NO3 — CID 173492035

IUPAC(9E,12E)-9-nitrooctadeca-9,12-dienal
SMILESCCCCC/C=C/C/C=C(\CCCCCCCC=O)[N+](=O)[O-]
InChIInChI=1S/C18H31NO3/c1-2-3-4-5-6-9-12-15-18(19(21)22)16-13-10-7-8-11-14-17-20/h6,9,15,17H,2-5,7-8,10-14,16H2,1H3/b9-6+,18-15+
InChIKeyQCSUJTJKVNAKNA-BXQOHEGGSA-N
MW309.45 g/mol
LogP5.60
Rot. Bonds15

About (9E,12E)-9-nitrooctadeca-9,12-dienal

(9E,12E)-9-nitrooctadeca-9,12-dienal (PubChem CID 173492035) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is (9E,12E)-9-nitrooctadeca-9,12-dienal.

Molecular Properties

Compound Name(9E,12E)-9-nitrooctadeca-9,12-dienal
PubChem CID173492035
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name(9E,12E)-9-nitrooctadeca-9,12-dienal
SMILESCCCCC/C=C/C/C=C(\CCCCCCCC=O)[N+](=O)[O-]
InChIInChI=1S/C18H31NO3/c1-2-3-4-5-6-9-12-15-18(19(21)22)16-13-10-7-8-11-14-17-20/h6,9,15,17H,2-5,7-8,10-14,16H2,1H3/b9-6+,18-15+
InChIKeyQCSUJTJKVNAKNA-BXQOHEGGSA-N
XLogP5.60
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Related Compounds

(6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal
CID 173492247
(7E,10E,13Z,16E)-13-nitrodocosa-7,10,13,16-tetraenal
CID 173492033
(7Z,10Z,13E,16Z)-13-nitrodocosa-7,10,13,16-tetraenal
CID 173492034
(9E,12Z,15Z)-9-nitrooctadeca-9,12,15-trienal
CID 173492351
(Z)-10-nitroicos-9-enal
CID 89267084
(9E,12E)-10,13-dinitrooctadeca-9,12-dienal
CID 173492327
3-nitrododeca-3,6-dienoic acid
CID 123592248
(5Z,8Z,14Z)-15-hydroxy-14-nitroicosa-5,8,14-trienal
CID 173492389
(9E,12E,15Z)-15-nitrooctadeca-9,12,15-trienal
CID 173492237
(6Z,9Z,12E)-7,10-dinitrooctadeca-6,9,12-trienal
CID 173492098
6-nitroundec-5-ene
CID 543366
(4Z,7Z,10Z,13Z,16E)-16-nitrodocosa-4,7,10,13,16-pentaenal
CID 173492145

Frequently Asked Questions

What is the IUPAC name of (9E,12E)-9-nitrooctadeca-9,12-dienal?
The IUPAC name of (9E,12E)-9-nitrooctadeca-9,12-dienal (CID 173492035) is (9E,12E)-9-nitrooctadeca-9,12-dienal.
What is the SMILES notation for (9E,12E)-9-nitrooctadeca-9,12-dienal?
The canonical SMILES for (9E,12E)-9-nitrooctadeca-9,12-dienal is CCCCC/C=C/C/C=C(\CCCCCCCC=O)[N+](=O)[O-].
What is the InChIKey of (9E,12E)-9-nitrooctadeca-9,12-dienal?
The InChIKey is QCSUJTJKVNAKNA-BXQOHEGGSA-N. The full InChI is InChI=1S/C18H31NO3/c1-2-3-4-5-6-9-12-15-18(19(21)22)16-13-10-7-8-11-14-17-20/h6,9,15,17H,2-5,7-8,10-14,16H2,1H3/b9-6+,18-15+.
What are the key properties of (9E,12E)-9-nitrooctadeca-9,12-dienal?
(9E,12E)-9-nitrooctadeca-9,12-dienal has a molecular weight of 309.45 g/mol, XLogP of 5.60, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,12E)-9-nitrooctadeca-9,12-dienal is sourced from PubChem (CID 173492035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).