(2,3-dimethyloxiran-2-yl) but-2-enoate

C8H12O3 — CID 174640587

IUPAC(2,3-dimethyloxiran-2-yl) but-2-enoate
SMILESCC=CC(=O)OC1(C)OC1C
InChIInChI=1S/C8H12O3/c1-4-5-7(9)11-8(3)6(2)10-8/h4-6H,1-3H3
InChIKeyOYMKPPLRODTLSU-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.24
Rot. Bonds2

About (2,3-dimethyloxiran-2-yl) but-2-enoate

(2,3-dimethyloxiran-2-yl) but-2-enoate (PubChem CID 174640587) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (2,3-dimethyloxiran-2-yl) but-2-enoate.

Molecular Properties

Compound Name(2,3-dimethyloxiran-2-yl) but-2-enoate
PubChem CID174640587
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(2,3-dimethyloxiran-2-yl) but-2-enoate
SMILESCC=CC(=O)OC1(C)OC1C
InChIInChI=1S/C8H12O3/c1-4-5-7(9)11-8(3)6(2)10-8/h4-6H,1-3H3
InChIKeyOYMKPPLRODTLSU-UHFFFAOYSA-N
XLogP1.24
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.24
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 (2,3-dimethyloxiran-2-yl) but-2-enoate?
The IUPAC name of (2,3-dimethyloxiran-2-yl) but-2-enoate (CID 174640587) is (2,3-dimethyloxiran-2-yl) but-2-enoate.
What is the SMILES notation for (2,3-dimethyloxiran-2-yl) but-2-enoate?
The canonical SMILES for (2,3-dimethyloxiran-2-yl) but-2-enoate is CC=CC(=O)OC1(C)OC1C.
What is the InChIKey of (2,3-dimethyloxiran-2-yl) but-2-enoate?
The InChIKey is OYMKPPLRODTLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-5-7(9)11-8(3)6(2)10-8/h4-6H,1-3H3.
What are the key properties of (2,3-dimethyloxiran-2-yl) but-2-enoate?
(2,3-dimethyloxiran-2-yl) but-2-enoate has a molecular weight of 156.18 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyloxiran-2-yl) but-2-enoate is sourced from PubChem (CID 174640587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).