1-(2-methyl-3-oxooxiran-2-yl)ethyl prop-2-enoate

C8H10O4 — CID 23135009

IUPAC1-(2-methyl-3-oxooxiran-2-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)C1(C)OC1=O
InChIInChI=1S/C8H10O4/c1-4-6(9)11-5(2)8(3)7(10)12-8/h4-5H,1H2,2-3H3
InChIKeyIRVYQYNHSSXTMK-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.42
Rot. Bonds3

About 1-(2-methyl-3-oxooxiran-2-yl)ethyl prop-2-enoate

1-(2-methyl-3-oxooxiran-2-yl)ethyl prop-2-enoate (PubChem CID 23135009) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 1-(2-methyl-3-oxooxiran-2-yl)ethyl prop-2-enoate.

Molecular Properties

Compound Name1-(2-methyl-3-oxooxiran-2-yl)ethyl prop-2-enoate
PubChem CID23135009
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name1-(2-methyl-3-oxooxiran-2-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)C1(C)OC1=O
InChIInChI=1S/C8H10O4/c1-4-6(9)11-5(2)8(3)7(10)12-8/h4-5H,1H2,2-3H3
InChIKeyIRVYQYNHSSXTMK-UHFFFAOYSA-N
XLogP0.42
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.42
H-Bond Donors ≤ 50
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 1-(2-methyl-3-oxooxiran-2-yl)ethyl prop-2-enoate?
The IUPAC name of 1-(2-methyl-3-oxooxiran-2-yl)ethyl prop-2-enoate (CID 23135009) is 1-(2-methyl-3-oxooxiran-2-yl)ethyl prop-2-enoate.
What is the SMILES notation for 1-(2-methyl-3-oxooxiran-2-yl)ethyl prop-2-enoate?
The canonical SMILES for 1-(2-methyl-3-oxooxiran-2-yl)ethyl prop-2-enoate is C=CC(=O)OC(C)C1(C)OC1=O.
What is the InChIKey of 1-(2-methyl-3-oxooxiran-2-yl)ethyl prop-2-enoate?
The InChIKey is IRVYQYNHSSXTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-4-6(9)11-5(2)8(3)7(10)12-8/h4-5H,1H2,2-3H3.
What are the key properties of 1-(2-methyl-3-oxooxiran-2-yl)ethyl prop-2-enoate?
1-(2-methyl-3-oxooxiran-2-yl)ethyl prop-2-enoate has a molecular weight of 170.16 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-oxooxiran-2-yl)ethyl prop-2-enoate is sourced from PubChem (CID 23135009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).