(Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal

C20H36N2O7 — CID 90092113

IUPAC(Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal
SMILESCCCCCC(C(O)C/C=C\CC(C(O)CCCCCCC=O)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C20H36N2O7/c1-2-3-7-12-17(21(26)27)20(25)15-10-9-13-18(22(28)29)19(24)14-8-5-4-6-11-16-23/h9-10,16-20,24-25H,2-8,11-15H2,1H3/b10-9-
InChIKeyFVPWIFNMKMHECI-KTKRTIGZSA-N
MW416.52 g/mol
LogP3.45
Rot. Bonds19

About (Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal

(Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal (PubChem CID 90092113) has the molecular formula C20H36N2O7 and a molecular weight of 416.52 g/mol. Its IUPAC name is (Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal.

Molecular Properties

Compound Name(Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal
PubChem CID90092113
Molecular FormulaC20H36N2O7
Molecular Weight416.52 g/mol
Exact Mass416.25
IUPAC Name(Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal
SMILESCCCCCC(C(O)C/C=C\CC(C(O)CCCCCCC=O)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C20H36N2O7/c1-2-3-7-12-17(21(26)27)20(25)15-10-9-13-18(22(28)29)19(24)14-8-5-4-6-11-16-23/h9-10,16-20,24-25H,2-8,11-15H2,1H3/b10-9-
InChIKeyFVPWIFNMKMHECI-KTKRTIGZSA-N
XLogP3.45
TPSA143.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(12Z,15Z)-9-hydroxy-10-nitrooctadeca-12,15-dienal
CID 173492009
(7Z,10Z,13Z,16Z)-5-hydroxy-4-nitrodocosa-7,10,13,16-tetraenal
CID 173492249
(6R,7S)-6-nitrooctadecan-7-ol
CID 15531598
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
13-hydroxy-14-nitrodocos-1-en-1-one
CID 89267124
6,9,12-trinitroicosane-7,10,13-triol
CID 141354802
(Z)-13,16-dihydroxy-12,15-dinitrooctadec-9-enal
CID 90092302
10-hydroxy-9-nitroicosanoic acid
CID 89267171
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal?
The IUPAC name of (Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal (CID 90092113) is (Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal.
What is the SMILES notation for (Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal?
The canonical SMILES for (Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal is CCCCCC(C(O)C/C=C\CC(C(O)CCCCCCC=O)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of (Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal?
The InChIKey is FVPWIFNMKMHECI-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H36N2O7/c1-2-3-7-12-17(21(26)27)20(25)15-10-9-13-18(22(28)29)19(24)14-8-5-4-6-11-16-23/h9-10,16-20,24-25H,2-8,11-15H2,1H3/b10-9-.
What are the key properties of (Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal?
(Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal has a molecular weight of 416.52 g/mol, XLogP of 3.45, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal is sourced from PubChem (CID 90092113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).