(9E,12E)-10,13-dinitrooctadeca-9,12-dienal

C18H30N2O5 — CID 173492327

IUPAC(9E,12E)-10,13-dinitrooctadeca-9,12-dienal
SMILESCCCCC/C(=C\C/C(=C\CCCCCCCC=O)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C18H30N2O5/c1-2-3-9-12-17(19(22)23)14-15-18(20(24)25)13-10-7-5-4-6-8-11-16-21/h13-14,16H,2-12,15H2,1H3/b17-14+,18-13+
InChIKeyMICBGKZCJIGOBD-IHOZNAONSA-N
MW354.45 g/mol
LogP5.21
Rot. Bonds16

About (9E,12E)-10,13-dinitrooctadeca-9,12-dienal

(9E,12E)-10,13-dinitrooctadeca-9,12-dienal (PubChem CID 173492327) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is (9E,12E)-10,13-dinitrooctadeca-9,12-dienal.

Molecular Properties

Compound Name(9E,12E)-10,13-dinitrooctadeca-9,12-dienal
PubChem CID173492327
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Name(9E,12E)-10,13-dinitrooctadeca-9,12-dienal
SMILESCCCCC/C(=C\C/C(=C\CCCCCCCC=O)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C18H30N2O5/c1-2-3-9-12-17(19(22)23)14-15-18(20(24)25)13-10-7-5-4-6-8-11-16-21/h13-14,16H,2-12,15H2,1H3/b17-14+,18-13+
InChIKeyMICBGKZCJIGOBD-IHOZNAONSA-N
XLogP5.21
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

(Z)-10-nitroicos-9-enal
CID 89267084
(6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal
CID 173492247
(6Z,9Z,12E)-7,10-dinitrooctadeca-6,9,12-trienal
CID 173492098
6-nitroundec-5-ene
CID 543366
(9E,12E,15Z)-9,12-dinitrooctadeca-9,12,15-trienal
CID 173492206
(9E,12E)-9-nitrooctadeca-9,12-dienal
CID 173492035
10-nitrohexadec-9-enoic acid
CID 74955183
8-nitropentadec-8-enoic acid
CID 123226831
(E)-10-nitrooctadec-9-enoate
CID 170987938
(E)-8-nitrooctadec-8-enoic acid
CID 132533017
(4Z,7Z,10Z,13Z,16E)-16-nitrodocosa-4,7,10,13,16-pentaenal
CID 173492145
(7E,10E,13Z,16E)-13-nitrodocosa-7,10,13,16-tetraenal
CID 173492033

Frequently Asked Questions

What is the IUPAC name of (9E,12E)-10,13-dinitrooctadeca-9,12-dienal?
The IUPAC name of (9E,12E)-10,13-dinitrooctadeca-9,12-dienal (CID 173492327) is (9E,12E)-10,13-dinitrooctadeca-9,12-dienal.
What is the SMILES notation for (9E,12E)-10,13-dinitrooctadeca-9,12-dienal?
The canonical SMILES for (9E,12E)-10,13-dinitrooctadeca-9,12-dienal is CCCCC/C(=C\C/C(=C\CCCCCCCC=O)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of (9E,12E)-10,13-dinitrooctadeca-9,12-dienal?
The InChIKey is MICBGKZCJIGOBD-IHOZNAONSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-2-3-9-12-17(19(22)23)14-15-18(20(24)25)13-10-7-5-4-6-8-11-16-21/h13-14,16H,2-12,15H2,1H3/b17-14+,18-13+.
What are the key properties of (9E,12E)-10,13-dinitrooctadeca-9,12-dienal?
(9E,12E)-10,13-dinitrooctadeca-9,12-dienal has a molecular weight of 354.45 g/mol, XLogP of 5.21, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,12E)-10,13-dinitrooctadeca-9,12-dienal is sourced from PubChem (CID 173492327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).