(1E,3E,5E)-1-ethoxy-1-hydroxyhepta-1,3,5-triene-2-diazonium

C9H13N2O2+ — CID 10903274

IUPAC(1E,3E,5E)-1-ethoxy-1-hydroxyhepta-1,3,5-triene-2-diazonium
SMILESC/C=C/C=C/C([N+]#N)=C(/O)OCC
InChIInChI=1S/C9H12N2O2/c1-3-5-6-7-8(11-10)9(12)13-4-2/h3,5-7H,4H2,1-2H3/p+1/b5-3+,7-6+,9-8+
InChIKeyUQYNHEQTJXJPEZ-HBJGMSRDSA-O
MW181.22 g/mol
LogP2.74
Rot. Bonds4

About (1E,3E,5E)-1-ethoxy-1-hydroxyhepta-1,3,5-triene-2-diazonium

(1E,3E,5E)-1-ethoxy-1-hydroxyhepta-1,3,5-triene-2-diazonium (PubChem CID 10903274) has the molecular formula C9H13N2O2+ and a molecular weight of 181.22 g/mol. Its IUPAC name is (1E,3E,5E)-1-ethoxy-1-hydroxyhepta-1,3,5-triene-2-diazonium.

Molecular Properties

Compound Name(1E,3E,5E)-1-ethoxy-1-hydroxyhepta-1,3,5-triene-2-diazonium
PubChem CID10903274
Molecular FormulaC9H13N2O2+
Molecular Weight181.22 g/mol
Exact Mass181.10
IUPAC Name(1E,3E,5E)-1-ethoxy-1-hydroxyhepta-1,3,5-triene-2-diazonium
SMILESC/C=C/C=C/C([N+]#N)=C(/O)OCC
InChIInChI=1S/C9H12N2O2/c1-3-5-6-7-8(11-10)9(12)13-4-2/h3,5-7H,4H2,1-2H3/p+1/b5-3+,7-6+,9-8+
InChIKeyUQYNHEQTJXJPEZ-HBJGMSRDSA-O
XLogP2.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 52.74
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1E,3Z)-1-ethoxy-1-hydroxyhexa-1,3-diene-2-diazonium
CID 10797180
ethyl acetate;hexa-2,4-dienoic acid
CID 173416974
(2-ethoxy-2-oxoethyl) (2E,4E)-hexa-2,4-dienoate
CID 88693604
ethyl 2-hydroxyhexa-2,4-dienoate
CID 88829669
(1Z,3E)-1-hydroxy-1-(3-methylbut-2-enoxy)-4-phenylbuta-1,3-diene-2-diazonium
CID 10587173
ethyl (4E,6E)-2-acetyl-3-oxoocta-4,6-dienoate
CID 10632895
(Z)-1-[azido(ditert-butyl)silyl]-2-ethoxy-2-hydroxyethenediazonium
CID 10968505
butyl (2Z,4E)-hexa-2,4-dienoate
CID 92529716
ethyl hexanoate;propanoyl (2E,4E)-hexa-2,4-dienoate
CID 175558030
2-hexa-2,4-dienoyloxyacetic acid
CID 90794032
(E)-3-ethoxy-1-hydroxy-3-oxo-1-[2-[(E)-prop-1-enyl]phenyl]prop-1-ene-2-diazonium
CID 54708516
2-hexa-2,4-dienoyloxyethyl hexa-2,4-dienoate
CID 54422088

Frequently Asked Questions

What is the IUPAC name of (1E,3E,5E)-1-ethoxy-1-hydroxyhepta-1,3,5-triene-2-diazonium?
The IUPAC name of (1E,3E,5E)-1-ethoxy-1-hydroxyhepta-1,3,5-triene-2-diazonium (CID 10903274) is (1E,3E,5E)-1-ethoxy-1-hydroxyhepta-1,3,5-triene-2-diazonium.
What is the SMILES notation for (1E,3E,5E)-1-ethoxy-1-hydroxyhepta-1,3,5-triene-2-diazonium?
The canonical SMILES for (1E,3E,5E)-1-ethoxy-1-hydroxyhepta-1,3,5-triene-2-diazonium is C/C=C/C=C/C([N+]#N)=C(/O)OCC.
What is the InChIKey of (1E,3E,5E)-1-ethoxy-1-hydroxyhepta-1,3,5-triene-2-diazonium?
The InChIKey is UQYNHEQTJXJPEZ-HBJGMSRDSA-O. The full InChI is InChI=1S/C9H12N2O2/c1-3-5-6-7-8(11-10)9(12)13-4-2/h3,5-7H,4H2,1-2H3/p+1/b5-3+,7-6+,9-8+.
What are the key properties of (1E,3E,5E)-1-ethoxy-1-hydroxyhepta-1,3,5-triene-2-diazonium?
(1E,3E,5E)-1-ethoxy-1-hydroxyhepta-1,3,5-triene-2-diazonium has a molecular weight of 181.22 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5E)-1-ethoxy-1-hydroxyhepta-1,3,5-triene-2-diazonium is sourced from PubChem (CID 10903274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).