methyl 2-methylidene-4-(oxiran-2-yl)butanoate

C8H12O3 — CID 54394979

IUPACmethyl 2-methylidene-4-(oxiran-2-yl)butanoate
SMILESC=C(CCC1CO1)C(=O)OC
InChIInChI=1S/C8H12O3/c1-6(8(9)10-2)3-4-7-5-11-7/h7H,1,3-5H2,2H3
InChIKeyVJHMYDKTDRZTSD-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds4

About methyl 2-methylidene-4-(oxiran-2-yl)butanoate

methyl 2-methylidene-4-(oxiran-2-yl)butanoate (PubChem CID 54394979) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl 2-methylidene-4-(oxiran-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-methylidene-4-(oxiran-2-yl)butanoate
PubChem CID54394979
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl 2-methylidene-4-(oxiran-2-yl)butanoate
SMILESC=C(CCC1CO1)C(=O)OC
InChIInChI=1S/C8H12O3/c1-6(8(9)10-2)3-4-7-5-11-7/h7H,1,3-5H2,2H3
InChIKeyVJHMYDKTDRZTSD-UHFFFAOYSA-N
XLogP0.89
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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 methyl 2-methylidene-4-(oxiran-2-yl)butanoate?
The IUPAC name of methyl 2-methylidene-4-(oxiran-2-yl)butanoate (CID 54394979) is methyl 2-methylidene-4-(oxiran-2-yl)butanoate.
What is the SMILES notation for methyl 2-methylidene-4-(oxiran-2-yl)butanoate?
The canonical SMILES for methyl 2-methylidene-4-(oxiran-2-yl)butanoate is C=C(CCC1CO1)C(=O)OC.
What is the InChIKey of methyl 2-methylidene-4-(oxiran-2-yl)butanoate?
The InChIKey is VJHMYDKTDRZTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-6(8(9)10-2)3-4-7-5-11-7/h7H,1,3-5H2,2H3.
What are the key properties of methyl 2-methylidene-4-(oxiran-2-yl)butanoate?
methyl 2-methylidene-4-(oxiran-2-yl)butanoate has a molecular weight of 156.18 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylidene-4-(oxiran-2-yl)butanoate is sourced from PubChem (CID 54394979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).