oxiran-2-yl 2-methylprop-2-enoate

C6H8O3 — CID 20678066

IUPACoxiran-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CO1
InChIInChI=1S/C6H8O3/c1-4(2)6(7)9-5-3-8-5/h5H,1,3H2,2H3
InChIKeyNFNFGRQBDRRCSG-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.46
Rot. Bonds2

About oxiran-2-yl 2-methylprop-2-enoate

oxiran-2-yl 2-methylprop-2-enoate (PubChem CID 20678066) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is oxiran-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameoxiran-2-yl 2-methylprop-2-enoate
PubChem CID20678066
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Nameoxiran-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CO1
InChIInChI=1S/C6H8O3/c1-4(2)6(7)9-5-3-8-5/h5H,1,3H2,2H3
InChIKeyNFNFGRQBDRRCSG-UHFFFAOYSA-N
XLogP0.46
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.46
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 oxiran-2-yl 2-methylprop-2-enoate?
The IUPAC name of oxiran-2-yl 2-methylprop-2-enoate (CID 20678066) is oxiran-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for oxiran-2-yl 2-methylprop-2-enoate?
The canonical SMILES for oxiran-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC1CO1.
What is the InChIKey of oxiran-2-yl 2-methylprop-2-enoate?
The InChIKey is NFNFGRQBDRRCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-4(2)6(7)9-5-3-8-5/h5H,1,3H2,2H3.
What are the key properties of oxiran-2-yl 2-methylprop-2-enoate?
oxiran-2-yl 2-methylprop-2-enoate has a molecular weight of 128.13 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 20678066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).