(E)-6-ethoxy-2-hydroxy-6-oxohex-2-ene-3-diazonium

C8H13N2O3+ — CID 11458083

IUPAC(E)-6-ethoxy-2-hydroxy-6-oxohex-2-ene-3-diazonium
SMILESCCOC(=O)CC/C([N+]#N)=C(/C)O
InChIInChI=1S/C8H12N2O3/c1-3-13-8(12)5-4-7(10-9)6(2)11/h3-5H2,1-2H3/p+1/b7-6+
InChIKeyKKIZUQFDNTVKIC-VOTSOKGWSA-O
MW185.20 g/mol
LogP1.97
Rot. Bonds4

About (E)-6-ethoxy-2-hydroxy-6-oxohex-2-ene-3-diazonium

(E)-6-ethoxy-2-hydroxy-6-oxohex-2-ene-3-diazonium (PubChem CID 11458083) has the molecular formula C8H13N2O3+ and a molecular weight of 185.20 g/mol. Its IUPAC name is (E)-6-ethoxy-2-hydroxy-6-oxohex-2-ene-3-diazonium.

Molecular Properties

Compound Name(E)-6-ethoxy-2-hydroxy-6-oxohex-2-ene-3-diazonium
PubChem CID11458083
Molecular FormulaC8H13N2O3+
Molecular Weight185.20 g/mol
Exact Mass185.09
IUPAC Name(E)-6-ethoxy-2-hydroxy-6-oxohex-2-ene-3-diazonium
SMILESCCOC(=O)CC/C([N+]#N)=C(/C)O
InChIInChI=1S/C8H12N2O3/c1-3-13-8(12)5-4-7(10-9)6(2)11/h3-5H2,1-2H3/p+1/b7-6+
InChIKeyKKIZUQFDNTVKIC-VOTSOKGWSA-O
XLogP1.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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ethyl 4-acetyl-5-hydroxyhex-4-enoate
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acetic acid;ethyl 3-hydroxypropanoate
CID 18372917
sodium;4-ethoxy-4-oxobutanoic acid;hydride
CID 173021123
4-O-ethyl 1-O-methyl butanedioate
CID 522068
CID 136749907
CID 136749907
ethyl butanoate
CID 7762
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
butane-2,3-dione;ethyl butanoate
CID 158568600
diethyl 4-acetylheptanedioate
CID 15669145

Frequently Asked Questions

What is the IUPAC name of (E)-6-ethoxy-2-hydroxy-6-oxohex-2-ene-3-diazonium?
The IUPAC name of (E)-6-ethoxy-2-hydroxy-6-oxohex-2-ene-3-diazonium (CID 11458083) is (E)-6-ethoxy-2-hydroxy-6-oxohex-2-ene-3-diazonium.
What is the SMILES notation for (E)-6-ethoxy-2-hydroxy-6-oxohex-2-ene-3-diazonium?
The canonical SMILES for (E)-6-ethoxy-2-hydroxy-6-oxohex-2-ene-3-diazonium is CCOC(=O)CC/C([N+]#N)=C(/C)O.
What is the InChIKey of (E)-6-ethoxy-2-hydroxy-6-oxohex-2-ene-3-diazonium?
The InChIKey is KKIZUQFDNTVKIC-VOTSOKGWSA-O. The full InChI is InChI=1S/C8H12N2O3/c1-3-13-8(12)5-4-7(10-9)6(2)11/h3-5H2,1-2H3/p+1/b7-6+.
What are the key properties of (E)-6-ethoxy-2-hydroxy-6-oxohex-2-ene-3-diazonium?
(E)-6-ethoxy-2-hydroxy-6-oxohex-2-ene-3-diazonium has a molecular weight of 185.20 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-ethoxy-2-hydroxy-6-oxohex-2-ene-3-diazonium is sourced from PubChem (CID 11458083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).