(Z)-6,12-dihydroxy-7,13-dinitrosooctadec-9-enal

C18H32N2O5 — CID 174873297

IUPAC(Z)-6,12-dihydroxy-7,13-dinitrosooctadec-9-enal
SMILESCCCCCC(N=O)C(O)C/C=C\CC(N=O)C(O)CCCCC=O
InChIInChI=1S/C18H32N2O5/c1-2-3-5-10-15(19-24)18(23)13-8-7-11-16(20-25)17(22)12-6-4-9-14-21/h7-8,14-18,22-23H,2-6,9-13H2,1H3/b8-7-
InChIKeyXTPNAOWBDCHGIX-FPLPWBNLSA-N
MW356.46 g/mol
LogP3.65
Rot. Bonds17

About (Z)-6,12-dihydroxy-7,13-dinitrosooctadec-9-enal

(Z)-6,12-dihydroxy-7,13-dinitrosooctadec-9-enal (PubChem CID 174873297) has the molecular formula C18H32N2O5 and a molecular weight of 356.46 g/mol. Its IUPAC name is (Z)-6,12-dihydroxy-7,13-dinitrosooctadec-9-enal.

Molecular Properties

Compound Name(Z)-6,12-dihydroxy-7,13-dinitrosooctadec-9-enal
PubChem CID174873297
Molecular FormulaC18H32N2O5
Molecular Weight356.46 g/mol
Exact Mass356.23
IUPAC Name(Z)-6,12-dihydroxy-7,13-dinitrosooctadec-9-enal
SMILESCCCCCC(N=O)C(O)C/C=C\CC(N=O)C(O)CCCCC=O
InChIInChI=1S/C18H32N2O5/c1-2-3-5-10-15(19-24)18(23)13-8-7-11-16(20-25)17(22)12-6-4-9-14-21/h7-8,14-18,22-23H,2-6,9-13H2,1H3/b8-7-
InChIKeyXTPNAOWBDCHGIX-FPLPWBNLSA-N
XLogP3.65
TPSA116.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.65
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'}

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Related Compounds

(E)-12-hydroxyoctadec-9-enal
CID 87273358
(Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal
CID 90092113
(E)-heptadec-9-ene-6,7-diol
CID 173310595
11-nitrosooctadec-12-enal
CID 175313384
6-hydroxydecanal
CID 86178467
(Z)-hexadec-4-ene-7,8-diol
CID 118508493
(7Z,10Z,13Z,16Z)-5-hydroxy-4-nitrodocosa-7,10,13,16-tetraenal
CID 173492249
2-undecylpentadecanedial
CID 91207185
(Z)-octacos-19-ene-10,11-diol
CID 87651448
(9Z,12Z)-19-ethyltetracosa-9,12-dienal
CID 173398960
1,3-dinitrosoheptan-2-ol
CID 118873606
2-methylundecanal;tetradecanal
CID 87951053

Frequently Asked Questions

What is the IUPAC name of (Z)-6,12-dihydroxy-7,13-dinitrosooctadec-9-enal?
The IUPAC name of (Z)-6,12-dihydroxy-7,13-dinitrosooctadec-9-enal (CID 174873297) is (Z)-6,12-dihydroxy-7,13-dinitrosooctadec-9-enal.
What is the SMILES notation for (Z)-6,12-dihydroxy-7,13-dinitrosooctadec-9-enal?
The canonical SMILES for (Z)-6,12-dihydroxy-7,13-dinitrosooctadec-9-enal is CCCCCC(N=O)C(O)C/C=C\CC(N=O)C(O)CCCCC=O.
What is the InChIKey of (Z)-6,12-dihydroxy-7,13-dinitrosooctadec-9-enal?
The InChIKey is XTPNAOWBDCHGIX-FPLPWBNLSA-N. The full InChI is InChI=1S/C18H32N2O5/c1-2-3-5-10-15(19-24)18(23)13-8-7-11-16(20-25)17(22)12-6-4-9-14-21/h7-8,14-18,22-23H,2-6,9-13H2,1H3/b8-7-.
What are the key properties of (Z)-6,12-dihydroxy-7,13-dinitrosooctadec-9-enal?
(Z)-6,12-dihydroxy-7,13-dinitrosooctadec-9-enal has a molecular weight of 356.46 g/mol, XLogP of 3.65, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6,12-dihydroxy-7,13-dinitrosooctadec-9-enal is sourced from PubChem (CID 174873297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).