oxiran-2-ylmethyl 2-methylprop-2-enoate;3-(2-phenylethenyl)furan-2,5-dione

C19H18O6 — CID 86748319

IUPACoxiran-2-ylmethyl 2-methylprop-2-enoate;3-(2-phenylethenyl)furan-2,5-dione
SMILESC=C(C)C(=O)OCC1CO1.O=C1C=C(C=Cc2ccccc2)C(=O)O1
InChIInChI=1S/C12H8O3.C7H10O3/c13-11-8-10(12(14)15-11)7-6-9-4-2-1-3-5-9;1-5(2)7(8)10-4-6-3-9-6/h1-8H;6H,1,3-4H2,2H3
InChIKeySXBYDJKJRJINEF-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.21
Rot. Bonds5

About oxiran-2-ylmethyl 2-methylprop-2-enoate;3-(2-phenylethenyl)furan-2,5-dione

oxiran-2-ylmethyl 2-methylprop-2-enoate;3-(2-phenylethenyl)furan-2,5-dione (PubChem CID 86748319) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-methylprop-2-enoate;3-(2-phenylethenyl)furan-2,5-dione.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2-methylprop-2-enoate;3-(2-phenylethenyl)furan-2,5-dione
PubChem CID86748319
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Nameoxiran-2-ylmethyl 2-methylprop-2-enoate;3-(2-phenylethenyl)furan-2,5-dione
SMILESC=C(C)C(=O)OCC1CO1.O=C1C=C(C=Cc2ccccc2)C(=O)O1
InChIInChI=1S/C12H8O3.C7H10O3/c13-11-8-10(12(14)15-11)7-6-9-4-2-1-3-5-9;1-5(2)7(8)10-4-6-3-9-6/h1-8H;6H,1,3-4H2,2H3
InChIKeySXBYDJKJRJINEF-UHFFFAOYSA-N
XLogP2.21
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-ylmethyl 2-methylprop-2-enoate;3-(2-phenylethenyl)furan-2,5-dione?
The IUPAC name of oxiran-2-ylmethyl 2-methylprop-2-enoate;3-(2-phenylethenyl)furan-2,5-dione (CID 86748319) is oxiran-2-ylmethyl 2-methylprop-2-enoate;3-(2-phenylethenyl)furan-2,5-dione.
What is the SMILES notation for oxiran-2-ylmethyl 2-methylprop-2-enoate;3-(2-phenylethenyl)furan-2,5-dione?
The canonical SMILES for oxiran-2-ylmethyl 2-methylprop-2-enoate;3-(2-phenylethenyl)furan-2,5-dione is C=C(C)C(=O)OCC1CO1.O=C1C=C(C=Cc2ccccc2)C(=O)O1.
What is the InChIKey of oxiran-2-ylmethyl 2-methylprop-2-enoate;3-(2-phenylethenyl)furan-2,5-dione?
The InChIKey is SXBYDJKJRJINEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O3.C7H10O3/c13-11-8-10(12(14)15-11)7-6-9-4-2-1-3-5-9;1-5(2)7(8)10-4-6-3-9-6/h1-8H;6H,1,3-4H2,2H3.
What are the key properties of oxiran-2-ylmethyl 2-methylprop-2-enoate;3-(2-phenylethenyl)furan-2,5-dione?
oxiran-2-ylmethyl 2-methylprop-2-enoate;3-(2-phenylethenyl)furan-2,5-dione has a molecular weight of 342.35 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2-methylprop-2-enoate;3-(2-phenylethenyl)furan-2,5-dione is sourced from PubChem (CID 86748319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).