methyl (E)-3-(2,5-dioxofuran-3-yl)-2-methylprop-2-enoate

C9H8O5 — CID 139680481

IUPACmethyl (E)-3-(2,5-dioxofuran-3-yl)-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/C1=CC(=O)OC1=O
InChIInChI=1S/C9H8O5/c1-5(8(11)13-2)3-6-4-7(10)14-9(6)12/h3-4H,1-2H3/b5-3+
InChIKeyRYIGVASOFZOGJT-HWKANZROSA-N
MW196.16 g/mol
LogP0.12
Rot. Bonds2

About methyl (E)-3-(2,5-dioxofuran-3-yl)-2-methylprop-2-enoate

methyl (E)-3-(2,5-dioxofuran-3-yl)-2-methylprop-2-enoate (PubChem CID 139680481) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is methyl (E)-3-(2,5-dioxofuran-3-yl)-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2,5-dioxofuran-3-yl)-2-methylprop-2-enoate
PubChem CID139680481
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Namemethyl (E)-3-(2,5-dioxofuran-3-yl)-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/C1=CC(=O)OC1=O
InChIInChI=1S/C9H8O5/c1-5(8(11)13-2)3-6-4-7(10)14-9(6)12/h3-4H,1-2H3/b5-3+
InChIKeyRYIGVASOFZOGJT-HWKANZROSA-N
XLogP0.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-3-thiophen-2-ylprop-2-enoate
CID 57285992
methyl 2-methyl-3-(4-methylphenyl)prop-2-enoate
CID 71350081
methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate
CID 16664756
methyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoate
CID 74411712
methyl (Z)-2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoate
CID 58445343
ethene;furan-2,5-dione;methyl 2-methylprop-2-enoate
CID 86747682
methyl 3-(cyclohexen-1-yl)-2-methylprop-2-enoate
CID 57076411
methyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate
CID 101164622
methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 11010176
methyl (E)-3-(2-hydroxynaphthalen-1-yl)-2-methylprop-2-enoate
CID 134891901
methyl (E)-2-methyl-4-oxo-4-phenylbut-2-enoate
CID 641404
methyl (E)-3-chloro-2-methylprop-2-enoate
CID 12586999

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2,5-dioxofuran-3-yl)-2-methylprop-2-enoate?
The IUPAC name of methyl (E)-3-(2,5-dioxofuran-3-yl)-2-methylprop-2-enoate (CID 139680481) is methyl (E)-3-(2,5-dioxofuran-3-yl)-2-methylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2,5-dioxofuran-3-yl)-2-methylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(2,5-dioxofuran-3-yl)-2-methylprop-2-enoate is COC(=O)/C(C)=C/C1=CC(=O)OC1=O.
What is the InChIKey of methyl (E)-3-(2,5-dioxofuran-3-yl)-2-methylprop-2-enoate?
The InChIKey is RYIGVASOFZOGJT-HWKANZROSA-N. The full InChI is InChI=1S/C9H8O5/c1-5(8(11)13-2)3-6-4-7(10)14-9(6)12/h3-4H,1-2H3/b5-3+.
What are the key properties of methyl (E)-3-(2,5-dioxofuran-3-yl)-2-methylprop-2-enoate?
methyl (E)-3-(2,5-dioxofuran-3-yl)-2-methylprop-2-enoate has a molecular weight of 196.16 g/mol, XLogP of 0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2,5-dioxofuran-3-yl)-2-methylprop-2-enoate is sourced from PubChem (CID 139680481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).