methyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl 2-methylprop-2-enoate

C13H18O5 — CID 87177695

IUPACmethyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.COC(=O)C1=CCC1
InChIInChI=1S/C7H10O3.C6H8O2/c1-5(2)7(8)10-4-6-3-9-6;1-8-6(7)5-3-2-4-5/h6H,1,3-4H2,2H3;3H,2,4H2,1H3
InChIKeyQVIORFZGMDCWFE-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.38
Rot. Bonds4

About methyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl 2-methylprop-2-enoate

methyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 87177695) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID87177695
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.COC(=O)C1=CCC1
InChIInChI=1S/C7H10O3.C6H8O2/c1-5(2)7(8)10-4-6-3-9-6;1-8-6(7)5-3-2-4-5/h6H,1,3-4H2,2H3;3H,2,4H2,1H3
InChIKeyQVIORFZGMDCWFE-UHFFFAOYSA-N
XLogP1.38
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 cyclobutene-1-carboxylate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of methyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 87177695) is methyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for methyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for methyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CO1.COC(=O)C1=CCC1.
What is the InChIKey of methyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is QVIORFZGMDCWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C6H8O2/c1-5(2)7(8)10-4-6-3-9-6;1-8-6(7)5-3-2-4-5/h6H,1,3-4H2,2H3;3H,2,4H2,1H3.
What are the key properties of methyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
methyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 254.28 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 87177695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).