ethyl (E)-2-methyl-3-(oxiran-2-yl)prop-2-enoate

C8H12O3 — CID 15207208

IUPACethyl (E)-2-methyl-3-(oxiran-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(C)=C/C1CO1
InChIInChI=1S/C8H12O3/c1-3-10-8(9)6(2)4-7-5-11-7/h4,7H,3,5H2,1-2H3/b6-4+
InChIKeyLCNWBDVYGHBMNW-GQCTYLIASA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds3

About ethyl (E)-2-methyl-3-(oxiran-2-yl)prop-2-enoate

ethyl (E)-2-methyl-3-(oxiran-2-yl)prop-2-enoate (PubChem CID 15207208) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is ethyl (E)-2-methyl-3-(oxiran-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-3-(oxiran-2-yl)prop-2-enoate
PubChem CID15207208
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Nameethyl (E)-2-methyl-3-(oxiran-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(C)=C/C1CO1
InChIInChI=1S/C8H12O3/c1-3-10-8(9)6(2)4-7-5-11-7/h4,7H,3,5H2,1-2H3/b6-4+
InChIKeyLCNWBDVYGHBMNW-GQCTYLIASA-N
XLogP0.89
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl (E)-2-methyl-3-(oxiran-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-methyl-3-(oxiran-2-yl)prop-2-enoate (CID 15207208) is ethyl (E)-2-methyl-3-(oxiran-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-3-(oxiran-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-methyl-3-(oxiran-2-yl)prop-2-enoate is CCOC(=O)/C(C)=C/C1CO1.
What is the InChIKey of ethyl (E)-2-methyl-3-(oxiran-2-yl)prop-2-enoate?
The InChIKey is LCNWBDVYGHBMNW-GQCTYLIASA-N. The full InChI is InChI=1S/C8H12O3/c1-3-10-8(9)6(2)4-7-5-11-7/h4,7H,3,5H2,1-2H3/b6-4+.
What are the key properties of ethyl (E)-2-methyl-3-(oxiran-2-yl)prop-2-enoate?
ethyl (E)-2-methyl-3-(oxiran-2-yl)prop-2-enoate has a molecular weight of 156.18 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-3-(oxiran-2-yl)prop-2-enoate is sourced from PubChem (CID 15207208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).