(12Z,15Z)-9-hydroxy-10-nitrooctadeca-12,15-dienal

C18H31NO4 — CID 173492009

IUPAC(12Z,15Z)-9-hydroxy-10-nitrooctadeca-12,15-dienal
SMILESCC/C=C\C/C=C\CC(C(O)CCCCCCCC=O)[N+](=O)[O-]
InChIInChI=1S/C18H31NO4/c1-2-3-4-5-8-11-14-17(19(22)23)18(21)15-12-9-6-7-10-13-16-20/h3-4,8,11,16-18,21H,2,5-7,9-10,12-15H2,1H3/b4-3-,11-8-
InChIKeyZUQMKIZQWZTYHS-MLQKXRJWSA-N
MW325.45 g/mol
LogP4.22
Rot. Bonds15

About (12Z,15Z)-9-hydroxy-10-nitrooctadeca-12,15-dienal

(12Z,15Z)-9-hydroxy-10-nitrooctadeca-12,15-dienal (PubChem CID 173492009) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is (12Z,15Z)-9-hydroxy-10-nitrooctadeca-12,15-dienal.

Molecular Properties

Compound Name(12Z,15Z)-9-hydroxy-10-nitrooctadeca-12,15-dienal
PubChem CID173492009
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name(12Z,15Z)-9-hydroxy-10-nitrooctadeca-12,15-dienal
SMILESCC/C=C\C/C=C\CC(C(O)CCCCCCCC=O)[N+](=O)[O-]
InChIInChI=1S/C18H31NO4/c1-2-3-4-5-8-11-14-17(19(22)23)18(21)15-12-9-6-7-10-13-16-20/h3-4,8,11,16-18,21H,2,5-7,9-10,12-15H2,1H3/b4-3-,11-8-
InChIKeyZUQMKIZQWZTYHS-MLQKXRJWSA-N
XLogP4.22
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze (12Z,15Z)-9-hydroxy-10-nitrooctadeca-12,15-dienal with MolForge

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Related Compounds

(Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal
CID 90092113
(4Z,7Z,10Z,16Z,19Z)-14-hydroxy-13-nitrodocosa-4,7,10,16,19-pentaenal
CID 173492109
(Z)-13,16-dihydroxy-12,15-dinitrooctadec-9-enal
CID 90092302
(7Z,10Z,13Z,16Z)-5-hydroxy-4-nitrodocosa-7,10,13,16-tetraenal
CID 173492249
13-hydroxy-12-nitrooctadec-9-enoic acid
CID 86094608
(Z)-13-hydroxy-12-nitrooctadec-9-enoic acid
CID 88900450
5,9,12-trihydroxy-6,8,11-trinitroicosanal
CID 90092230
(9E,12Z,15Z)-9-nitrooctadeca-9,12,15-trienal
CID 173492351
(8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid
CID 89405287
(5Z,11Z,14Z)-8-hydroxy-9-nitroicosa-5,11,14-trienoic acid
CID 101152126
(5Z,8Z,14Z)-12-hydroxy-11-nitroicosa-5,8,14-trienoic acid
CID 101152121
(3Z,6Z,9Z,26Z,29Z,32Z)-pentatriaconta-3,6,9,26,29,32-hexaen-18-ol
CID 121330977

Frequently Asked Questions

What is the IUPAC name of (12Z,15Z)-9-hydroxy-10-nitrooctadeca-12,15-dienal?
The IUPAC name of (12Z,15Z)-9-hydroxy-10-nitrooctadeca-12,15-dienal (CID 173492009) is (12Z,15Z)-9-hydroxy-10-nitrooctadeca-12,15-dienal.
What is the SMILES notation for (12Z,15Z)-9-hydroxy-10-nitrooctadeca-12,15-dienal?
The canonical SMILES for (12Z,15Z)-9-hydroxy-10-nitrooctadeca-12,15-dienal is CC/C=C\C/C=C\CC(C(O)CCCCCCCC=O)[N+](=O)[O-].
What is the InChIKey of (12Z,15Z)-9-hydroxy-10-nitrooctadeca-12,15-dienal?
The InChIKey is ZUQMKIZQWZTYHS-MLQKXRJWSA-N. The full InChI is InChI=1S/C18H31NO4/c1-2-3-4-5-8-11-14-17(19(22)23)18(21)15-12-9-6-7-10-13-16-20/h3-4,8,11,16-18,21H,2,5-7,9-10,12-15H2,1H3/b4-3-,11-8-.
What are the key properties of (12Z,15Z)-9-hydroxy-10-nitrooctadeca-12,15-dienal?
(12Z,15Z)-9-hydroxy-10-nitrooctadeca-12,15-dienal has a molecular weight of 325.45 g/mol, XLogP of 4.22, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z,15Z)-9-hydroxy-10-nitrooctadeca-12,15-dienal is sourced from PubChem (CID 173492009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).