ethenyl acetate;oxiran-2-ylmethyl 2-methylcyclobutene-1-carboxylate

C13H18O5 — CID 88807150

IUPACethenyl acetate;oxiran-2-ylmethyl 2-methylcyclobutene-1-carboxylate
SMILESC=COC(C)=O.CC1=C(C(=O)OCC2CO2)CC1
InChIInChI=1S/C9H12O3.C4H6O2/c1-6-2-3-8(6)9(10)12-5-7-4-11-7;1-3-6-4(2)5/h7H,2-5H2,1H3;3H,1H2,2H3
InChIKeyHUWARNSIAMIWBO-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.73
Rot. Bonds4

About ethenyl acetate;oxiran-2-ylmethyl 2-methylcyclobutene-1-carboxylate

ethenyl acetate;oxiran-2-ylmethyl 2-methylcyclobutene-1-carboxylate (PubChem CID 88807150) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is ethenyl acetate;oxiran-2-ylmethyl 2-methylcyclobutene-1-carboxylate.

Molecular Properties

Compound Nameethenyl acetate;oxiran-2-ylmethyl 2-methylcyclobutene-1-carboxylate
PubChem CID88807150
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Nameethenyl acetate;oxiran-2-ylmethyl 2-methylcyclobutene-1-carboxylate
SMILESC=COC(C)=O.CC1=C(C(=O)OCC2CO2)CC1
InChIInChI=1S/C9H12O3.C4H6O2/c1-6-2-3-8(6)9(10)12-5-7-4-11-7;1-3-6-4(2)5/h7H,2-5H2,1H3;3H,1H2,2H3
InChIKeyHUWARNSIAMIWBO-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl acetate;oxiran-2-ylmethyl 2-methylcyclobutene-1-carboxylate?
The IUPAC name of ethenyl acetate;oxiran-2-ylmethyl 2-methylcyclobutene-1-carboxylate (CID 88807150) is ethenyl acetate;oxiran-2-ylmethyl 2-methylcyclobutene-1-carboxylate.
What is the SMILES notation for ethenyl acetate;oxiran-2-ylmethyl 2-methylcyclobutene-1-carboxylate?
The canonical SMILES for ethenyl acetate;oxiran-2-ylmethyl 2-methylcyclobutene-1-carboxylate is C=COC(C)=O.CC1=C(C(=O)OCC2CO2)CC1.
What is the InChIKey of ethenyl acetate;oxiran-2-ylmethyl 2-methylcyclobutene-1-carboxylate?
The InChIKey is HUWARNSIAMIWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3.C4H6O2/c1-6-2-3-8(6)9(10)12-5-7-4-11-7;1-3-6-4(2)5/h7H,2-5H2,1H3;3H,1H2,2H3.
What are the key properties of ethenyl acetate;oxiran-2-ylmethyl 2-methylcyclobutene-1-carboxylate?
ethenyl acetate;oxiran-2-ylmethyl 2-methylcyclobutene-1-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl acetate;oxiran-2-ylmethyl 2-methylcyclobutene-1-carboxylate is sourced from PubChem (CID 88807150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).