(Z)-10-nitroicos-9-enal

C20H37NO3 — CID 89267084

IUPAC(Z)-10-nitroicos-9-enal
SMILESCCCCCCCCCC/C(=C/CCCCCCCC=O)[N+](=O)[O-]
InChIInChI=1S/C20H37NO3/c1-2-3-4-5-6-8-11-14-17-20(21(23)24)18-15-12-9-7-10-13-16-19-22/h18-19H,2-17H2,1H3/b20-18-
InChIKeyLGQYOVMPTMIPMT-ZZEZOPTASA-N
MW339.52 g/mol
LogP6.61
Rot. Bonds18

About (Z)-10-nitroicos-9-enal

(Z)-10-nitroicos-9-enal (PubChem CID 89267084) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is (Z)-10-nitroicos-9-enal.

Molecular Properties

Compound Name(Z)-10-nitroicos-9-enal
PubChem CID89267084
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Name(Z)-10-nitroicos-9-enal
SMILESCCCCCCCCCC/C(=C/CCCCCCCC=O)[N+](=O)[O-]
InChIInChI=1S/C20H37NO3/c1-2-3-4-5-6-8-11-14-17-20(21(23)24)18-15-12-9-7-10-13-16-19-22/h18-19H,2-17H2,1H3/b20-18-
InChIKeyLGQYOVMPTMIPMT-ZZEZOPTASA-N
XLogP6.61
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 56.61
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(9E,12E)-10,13-dinitrooctadeca-9,12-dienal
CID 173492327
6-nitroundec-5-ene
CID 543366
(9E,12E)-9-nitrooctadeca-9,12-dienal
CID 173492035
(E)-10-nitrooctadec-9-enoate
CID 170987938
(E)-8-nitrooctadec-8-enoic acid
CID 132533017
10-nitrohexadec-9-enoic acid
CID 74955183
8-nitropentadec-8-enoic acid
CID 123226831
(6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal
CID 173492247
2-nitrooct-1-en-1-ol
CID 88545511
(9E,12Z,15Z)-9-nitrooctadeca-9,12,15-trienal
CID 173492351
(6Z,9Z,12E)-7,10-dinitrooctadeca-6,9,12-trienal
CID 173492098
(9E,12E,15Z)-9,12-dinitrooctadeca-9,12,15-trienal
CID 173492206

Frequently Asked Questions

What is the IUPAC name of (Z)-10-nitroicos-9-enal?
The IUPAC name of (Z)-10-nitroicos-9-enal (CID 89267084) is (Z)-10-nitroicos-9-enal.
What is the SMILES notation for (Z)-10-nitroicos-9-enal?
The canonical SMILES for (Z)-10-nitroicos-9-enal is CCCCCCCCCC/C(=C/CCCCCCCC=O)[N+](=O)[O-].
What is the InChIKey of (Z)-10-nitroicos-9-enal?
The InChIKey is LGQYOVMPTMIPMT-ZZEZOPTASA-N. The full InChI is InChI=1S/C20H37NO3/c1-2-3-4-5-6-8-11-14-17-20(21(23)24)18-15-12-9-7-10-13-16-19-22/h18-19H,2-17H2,1H3/b20-18-.
What are the key properties of (Z)-10-nitroicos-9-enal?
(Z)-10-nitroicos-9-enal has a molecular weight of 339.52 g/mol, XLogP of 6.61, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-10-nitroicos-9-enal is sourced from PubChem (CID 89267084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).