(E)-4-acetyloxy-2-hydroxyhex-2-ene-3-diazonium

C8H13N2O3+ — CID 11816264

IUPAC(E)-4-acetyloxy-2-hydroxyhex-2-ene-3-diazonium
SMILESCCC(OC(C)=O)/C([N+]#N)=C(/C)O
InChIInChI=1S/C8H12N2O3/c1-4-7(13-6(3)12)8(10-9)5(2)11/h7H,4H2,1-3H3/p+1/b8-5+
InChIKeyPEGPQJSHPAKMSW-VMPITWQZSA-O
MW185.20 g/mol
LogP1.97
Rot. Bonds3

About (E)-4-acetyloxy-2-hydroxyhex-2-ene-3-diazonium

(E)-4-acetyloxy-2-hydroxyhex-2-ene-3-diazonium (PubChem CID 11816264) has the molecular formula C8H13N2O3+ and a molecular weight of 185.20 g/mol. Its IUPAC name is (E)-4-acetyloxy-2-hydroxyhex-2-ene-3-diazonium.

Molecular Properties

Compound Name(E)-4-acetyloxy-2-hydroxyhex-2-ene-3-diazonium
PubChem CID11816264
Molecular FormulaC8H13N2O3+
Molecular Weight185.20 g/mol
Exact Mass185.09
IUPAC Name(E)-4-acetyloxy-2-hydroxyhex-2-ene-3-diazonium
SMILESCCC(OC(C)=O)/C([N+]#N)=C(/C)O
InChIInChI=1S/C8H12N2O3/c1-4-7(13-6(3)12)8(10-9)5(2)11/h7H,4H2,1-3H3/p+1/b8-5+
InChIKeyPEGPQJSHPAKMSW-VMPITWQZSA-O
XLogP1.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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'}

Analyze (E)-4-acetyloxy-2-hydroxyhex-2-ene-3-diazonium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-acetyloxy-1-ethoxy-1-hydroxypent-1-ene-2-diazonium
CID 11160196

Frequently Asked Questions

What is the IUPAC name of (E)-4-acetyloxy-2-hydroxyhex-2-ene-3-diazonium?
The IUPAC name of (E)-4-acetyloxy-2-hydroxyhex-2-ene-3-diazonium (CID 11816264) is (E)-4-acetyloxy-2-hydroxyhex-2-ene-3-diazonium.
What is the SMILES notation for (E)-4-acetyloxy-2-hydroxyhex-2-ene-3-diazonium?
The canonical SMILES for (E)-4-acetyloxy-2-hydroxyhex-2-ene-3-diazonium is CCC(OC(C)=O)/C([N+]#N)=C(/C)O.
What is the InChIKey of (E)-4-acetyloxy-2-hydroxyhex-2-ene-3-diazonium?
The InChIKey is PEGPQJSHPAKMSW-VMPITWQZSA-O. The full InChI is InChI=1S/C8H12N2O3/c1-4-7(13-6(3)12)8(10-9)5(2)11/h7H,4H2,1-3H3/p+1/b8-5+.
What are the key properties of (E)-4-acetyloxy-2-hydroxyhex-2-ene-3-diazonium?
(E)-4-acetyloxy-2-hydroxyhex-2-ene-3-diazonium has a molecular weight of 185.20 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-acetyloxy-2-hydroxyhex-2-ene-3-diazonium is sourced from PubChem (CID 11816264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).