ethanol;ethenyl acetate

C6H12O3 — CID 87099759

IUPACethanol;ethenyl acetate
SMILESC=COC(C)=O.CCO
InChIInChI=1S/C4H6O2.C2H6O/c1-3-6-4(2)5;1-2-3/h3H,1H2,2H3;3H,2H2,1H3
InChIKeyKIGGEUUHMMPTNM-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.69
Rot. Bonds1

About ethanol;ethenyl acetate

ethanol;ethenyl acetate (PubChem CID 87099759) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is ethanol;ethenyl acetate.

Molecular Properties

Compound Nameethanol;ethenyl acetate
PubChem CID87099759
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Nameethanol;ethenyl acetate
SMILESC=COC(C)=O.CCO
InChIInChI=1S/C4H6O2.C2H6O/c1-3-6-4(2)5;1-2-3/h3H,1H2,2H3;3H,2H2,1H3
InChIKeyKIGGEUUHMMPTNM-UHFFFAOYSA-N
XLogP0.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethanol;ethenyl acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethanol;ethenyl acetate?
The IUPAC name of ethanol;ethenyl acetate (CID 87099759) is ethanol;ethenyl acetate.
What is the SMILES notation for ethanol;ethenyl acetate?
The canonical SMILES for ethanol;ethenyl acetate is C=COC(C)=O.CCO.
What is the InChIKey of ethanol;ethenyl acetate?
The InChIKey is KIGGEUUHMMPTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C2H6O/c1-3-6-4(2)5;1-2-3/h3H,1H2,2H3;3H,2H2,1H3.
What are the key properties of ethanol;ethenyl acetate?
ethanol;ethenyl acetate has a molecular weight of 132.16 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethenyl acetate is sourced from PubChem (CID 87099759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).