(Z)-13,16-dihydroxy-12,15-dinitrooctadec-9-enal

C18H32N2O7 — CID 90092302

IUPAC(Z)-13,16-dihydroxy-12,15-dinitrooctadec-9-enal
SMILESCCC(O)C(CC(O)C(C/C=C\CCCCCCCC=O)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C18H32N2O7/c1-2-17(22)16(20(26)27)14-18(23)15(19(24)25)12-10-8-6-4-3-5-7-9-11-13-21/h8,10,13,15-18,22-23H,2-7,9,11-12,14H2,1H3/b10-8-
InChIKeyMFXLOXWIIHHWOZ-NTMALXAHSA-N
MW388.46 g/mol
LogP2.67
Rot. Bonds17

About (Z)-13,16-dihydroxy-12,15-dinitrooctadec-9-enal

(Z)-13,16-dihydroxy-12,15-dinitrooctadec-9-enal (PubChem CID 90092302) has the molecular formula C18H32N2O7 and a molecular weight of 388.46 g/mol. Its IUPAC name is (Z)-13,16-dihydroxy-12,15-dinitrooctadec-9-enal.

Molecular Properties

Compound Name(Z)-13,16-dihydroxy-12,15-dinitrooctadec-9-enal
PubChem CID90092302
Molecular FormulaC18H32N2O7
Molecular Weight388.46 g/mol
Exact Mass388.22
IUPAC Name(Z)-13,16-dihydroxy-12,15-dinitrooctadec-9-enal
SMILESCCC(O)C(CC(O)C(C/C=C\CCCCCCCC=O)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C18H32N2O7/c1-2-17(22)16(20(26)27)14-18(23)15(19(24)25)12-10-8-6-4-3-5-7-9-11-13-21/h8,10,13,15-18,22-23H,2-7,9,11-12,14H2,1H3/b10-8-
InChIKeyMFXLOXWIIHHWOZ-NTMALXAHSA-N
XLogP2.67
TPSA143.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.67
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
(Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal
CID 90092113
5,9,12-trihydroxy-6,8,11-trinitroicosanal
CID 90092230
(4Z,7Z,10Z,16Z,19Z)-14-hydroxy-13-nitrodocosa-4,7,10,16,19-pentaenal
CID 173492109
(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
(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
(E)-12-hydroxyoctadec-9-enal
CID 87273358
[(Z)-7-nitropentadec-9-en-6-yl] nitrate
CID 177424178
(E)-14-methylhexadec-8-enal
CID 6073809

Frequently Asked Questions

What is the IUPAC name of (Z)-13,16-dihydroxy-12,15-dinitrooctadec-9-enal?
The IUPAC name of (Z)-13,16-dihydroxy-12,15-dinitrooctadec-9-enal (CID 90092302) is (Z)-13,16-dihydroxy-12,15-dinitrooctadec-9-enal.
What is the SMILES notation for (Z)-13,16-dihydroxy-12,15-dinitrooctadec-9-enal?
The canonical SMILES for (Z)-13,16-dihydroxy-12,15-dinitrooctadec-9-enal is CCC(O)C(CC(O)C(C/C=C\CCCCCCCC=O)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of (Z)-13,16-dihydroxy-12,15-dinitrooctadec-9-enal?
The InChIKey is MFXLOXWIIHHWOZ-NTMALXAHSA-N. The full InChI is InChI=1S/C18H32N2O7/c1-2-17(22)16(20(26)27)14-18(23)15(19(24)25)12-10-8-6-4-3-5-7-9-11-13-21/h8,10,13,15-18,22-23H,2-7,9,11-12,14H2,1H3/b10-8-.
What are the key properties of (Z)-13,16-dihydroxy-12,15-dinitrooctadec-9-enal?
(Z)-13,16-dihydroxy-12,15-dinitrooctadec-9-enal has a molecular weight of 388.46 g/mol, XLogP of 2.67, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-13,16-dihydroxy-12,15-dinitrooctadec-9-enal is sourced from PubChem (CID 90092302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).