ethanol;oxiran-2-ylmethyl prop-2-enoate

C8H14O4 — CID 87285027

IUPACethanol;oxiran-2-ylmethyl prop-2-enoate
SMILESC=CC(=O)OCC1CO1.CCO
InChIInChI=1S/C6H8O3.C2H6O/c1-2-6(7)9-4-5-3-8-5;1-2-3/h2,5H,1,3-4H2;3H,2H2,1H3
InChIKeyMLTRKCXNHRWKDL-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.11
Rot. Bonds3

About ethanol;oxiran-2-ylmethyl prop-2-enoate

ethanol;oxiran-2-ylmethyl prop-2-enoate (PubChem CID 87285027) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is ethanol;oxiran-2-ylmethyl prop-2-enoate.

Molecular Properties

Compound Nameethanol;oxiran-2-ylmethyl prop-2-enoate
PubChem CID87285027
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Nameethanol;oxiran-2-ylmethyl prop-2-enoate
SMILESC=CC(=O)OCC1CO1.CCO
InChIInChI=1S/C6H8O3.C2H6O/c1-2-6(7)9-4-5-3-8-5;1-2-3/h2,5H,1,3-4H2;3H,2H2,1H3
InChIKeyMLTRKCXNHRWKDL-UHFFFAOYSA-N
XLogP0.11
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanol;oxiran-2-ylmethyl prop-2-enoate?
The IUPAC name of ethanol;oxiran-2-ylmethyl prop-2-enoate (CID 87285027) is ethanol;oxiran-2-ylmethyl prop-2-enoate.
What is the SMILES notation for ethanol;oxiran-2-ylmethyl prop-2-enoate?
The canonical SMILES for ethanol;oxiran-2-ylmethyl prop-2-enoate is C=CC(=O)OCC1CO1.CCO.
What is the InChIKey of ethanol;oxiran-2-ylmethyl prop-2-enoate?
The InChIKey is MLTRKCXNHRWKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3.C2H6O/c1-2-6(7)9-4-5-3-8-5;1-2-3/h2,5H,1,3-4H2;3H,2H2,1H3.
What are the key properties of ethanol;oxiran-2-ylmethyl prop-2-enoate?
ethanol;oxiran-2-ylmethyl prop-2-enoate has a molecular weight of 174.20 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;oxiran-2-ylmethyl prop-2-enoate is sourced from PubChem (CID 87285027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).