ethene;furan-2,5-dione;methyl 2-methylprop-2-enoate

C11H14O5 — CID 86747682

IUPACethene;furan-2,5-dione;methyl 2-methylprop-2-enoate
SMILESC=C.C=C(C)C(=O)OC.O=C1C=CC(=O)O1
InChIInChI=1S/C5H8O2.C4H2O3.C2H4/c1-4(2)5(6)7-3;5-3-1-2-4(6)7-3;1-2/h1H2,2-3H3;1-2H;1-2H2
InChIKeySKKHUNFMYYTBHJ-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.16
Rot. Bonds1

About ethene;furan-2,5-dione;methyl 2-methylprop-2-enoate

ethene;furan-2,5-dione;methyl 2-methylprop-2-enoate (PubChem CID 86747682) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is ethene;furan-2,5-dione;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameethene;furan-2,5-dione;methyl 2-methylprop-2-enoate
PubChem CID86747682
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Nameethene;furan-2,5-dione;methyl 2-methylprop-2-enoate
SMILESC=C.C=C(C)C(=O)OC.O=C1C=CC(=O)O1
InChIInChI=1S/C5H8O2.C4H2O3.C2H4/c1-4(2)5(6)7-3;5-3-1-2-4(6)7-3;1-2/h1H2,2-3H3;1-2H;1-2H2
InChIKeySKKHUNFMYYTBHJ-UHFFFAOYSA-N
XLogP1.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethene;furan-2,5-dione;methyl 2-methylprop-2-enoate?
The IUPAC name of ethene;furan-2,5-dione;methyl 2-methylprop-2-enoate (CID 86747682) is ethene;furan-2,5-dione;methyl 2-methylprop-2-enoate.
What is the SMILES notation for ethene;furan-2,5-dione;methyl 2-methylprop-2-enoate?
The canonical SMILES for ethene;furan-2,5-dione;methyl 2-methylprop-2-enoate is C=C.C=C(C)C(=O)OC.O=C1C=CC(=O)O1.
What is the InChIKey of ethene;furan-2,5-dione;methyl 2-methylprop-2-enoate?
The InChIKey is SKKHUNFMYYTBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H2O3.C2H4/c1-4(2)5(6)7-3;5-3-1-2-4(6)7-3;1-2/h1H2,2-3H3;1-2H;1-2H2.
What are the key properties of ethene;furan-2,5-dione;methyl 2-methylprop-2-enoate?
ethene;furan-2,5-dione;methyl 2-methylprop-2-enoate has a molecular weight of 226.23 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;furan-2,5-dione;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 86747682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).