(E)-2-hydroxy-7-oxooct-2-ene-3-diazonium

C8H13N2O2+ — CID 10678682

IUPAC(E)-2-hydroxy-7-oxooct-2-ene-3-diazonium
SMILESCC(=O)CCC/C([N+]#N)=C(/C)O
InChIInChI=1S/C8H12N2O2/c1-6(11)4-3-5-8(10-9)7(2)12/h3-5H2,1-2H3/p+1/b8-7+
InChIKeySWWZOVCUSIHVAG-BQYQJAHWSA-O
MW169.20 g/mol
LogP2.39
Rot. Bonds4

About (E)-2-hydroxy-7-oxooct-2-ene-3-diazonium

(E)-2-hydroxy-7-oxooct-2-ene-3-diazonium (PubChem CID 10678682) has the molecular formula C8H13N2O2+ and a molecular weight of 169.20 g/mol. Its IUPAC name is (E)-2-hydroxy-7-oxooct-2-ene-3-diazonium.

Molecular Properties

Compound Name(E)-2-hydroxy-7-oxooct-2-ene-3-diazonium
PubChem CID10678682
Molecular FormulaC8H13N2O2+
Molecular Weight169.20 g/mol
Exact Mass169.10
IUPAC Name(E)-2-hydroxy-7-oxooct-2-ene-3-diazonium
SMILESCC(=O)CCC/C([N+]#N)=C(/C)O
InChIInChI=1S/C8H12N2O2/c1-6(11)4-3-5-8(10-9)7(2)12/h3-5H2,1-2H3/p+1/b8-7+
InChIKeySWWZOVCUSIHVAG-BQYQJAHWSA-O
XLogP2.39
TPSA65.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Related Compounds

nonadecane-2,6,10,14,18-pentone
CID 539058
tricosane-2,6,10,14,18,22-hexone
CID 537144
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641
(E)-1-hydroxy-5-oxo-1-phenylhex-1-ene-2-diazonium
CID 10488894
hexan-2-one;molecular nitrogen
CID 174442577
hexane-2,5-dione
CID 8035
dotriactane-2,7,8,13,14,19,20,25,26,31,32,37,38,43,44,49,50,55,56,61,62,67,68,73,74,79,80,85,86,91,92,97,98,103,104,109,110,115,116,121,122,127,128,133,134,139,140,145,146,151,152,157,158,163,164,169,170,175,176,181,182,187,188,193,194,199,200,205,206,211,212,217,218,223,224,229,230,235,236,241,242,247,248,253,254,259,260,265,266,271,272,277,278,283,284,289,290,295,296,301-hectone
CID 140812366
5-hydroxypentan-2-one
CID 162230963
5-oxohexanoic acid;2-oxopentanedioic acid
CID 158756132
2,4,8-trioxononanoic acid
CID 89306169
N,5-dioxohexanamide
CID 146976894

Frequently Asked Questions

What is the IUPAC name of (E)-2-hydroxy-7-oxooct-2-ene-3-diazonium?
The IUPAC name of (E)-2-hydroxy-7-oxooct-2-ene-3-diazonium (CID 10678682) is (E)-2-hydroxy-7-oxooct-2-ene-3-diazonium.
What is the SMILES notation for (E)-2-hydroxy-7-oxooct-2-ene-3-diazonium?
The canonical SMILES for (E)-2-hydroxy-7-oxooct-2-ene-3-diazonium is CC(=O)CCC/C([N+]#N)=C(/C)O.
What is the InChIKey of (E)-2-hydroxy-7-oxooct-2-ene-3-diazonium?
The InChIKey is SWWZOVCUSIHVAG-BQYQJAHWSA-O. The full InChI is InChI=1S/C8H12N2O2/c1-6(11)4-3-5-8(10-9)7(2)12/h3-5H2,1-2H3/p+1/b8-7+.
What are the key properties of (E)-2-hydroxy-7-oxooct-2-ene-3-diazonium?
(E)-2-hydroxy-7-oxooct-2-ene-3-diazonium has a molecular weight of 169.20 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-hydroxy-7-oxooct-2-ene-3-diazonium is sourced from PubChem (CID 10678682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).