ethanol;ethenyl butanoate

C8H16O3 — CID 87410894

IUPACethanol;ethenyl butanoate
SMILESC=COC(=O)CCC.CCO
InChIInChI=1S/C6H10O2.C2H6O/c1-3-5-6(7)8-4-2;1-2-3/h4H,2-3,5H2,1H3;3H,2H2,1H3
InChIKeyQVCFYPMYTWPVRW-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.47
Rot. Bonds3

About ethanol;ethenyl butanoate

ethanol;ethenyl butanoate (PubChem CID 87410894) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is ethanol;ethenyl butanoate.

Molecular Properties

Compound Nameethanol;ethenyl butanoate
PubChem CID87410894
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Nameethanol;ethenyl butanoate
SMILESC=COC(=O)CCC.CCO
InChIInChI=1S/C6H10O2.C2H6O/c1-3-5-6(7)8-4-2;1-2-3/h4H,2-3,5H2,1H3;3H,2H2,1H3
InChIKeyQVCFYPMYTWPVRW-UHFFFAOYSA-N
XLogP1.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanol;ethenyl butanoate?
The IUPAC name of ethanol;ethenyl butanoate (CID 87410894) is ethanol;ethenyl butanoate.
What is the SMILES notation for ethanol;ethenyl butanoate?
The canonical SMILES for ethanol;ethenyl butanoate is C=COC(=O)CCC.CCO.
What is the InChIKey of ethanol;ethenyl butanoate?
The InChIKey is QVCFYPMYTWPVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C2H6O/c1-3-5-6(7)8-4-2;1-2-3/h4H,2-3,5H2,1H3;3H,2H2,1H3.
What are the key properties of ethanol;ethenyl butanoate?
ethanol;ethenyl butanoate has a molecular weight of 160.21 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethenyl butanoate is sourced from PubChem (CID 87410894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).