5-O-methyl 6-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1,3-dioxo-2-benzofuran-5,6-dicarboxylate

C17H14O9 — CID 118282780

IUPAC5-O-methyl 6-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1,3-dioxo-2-benzofuran-5,6-dicarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)c1cc2c(cc1C(=O)OC)C(=O)OC2=O
InChIInChI=1S/C17H14O9/c1-8(2)13(18)24-4-5-25-15(20)10-7-12-11(16(21)26-17(12)22)6-9(10)14(19)23-3/h6-7H,1,4-5H2,2-3H3
InChIKeyFLNBWYWHDMDRPG-UHFFFAOYSA-N
MW362.29 g/mol
LogP1.06
Rot. Bonds6

About 5-O-methyl 6-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1,3-dioxo-2-benzofuran-5,6-dicarboxylate

5-O-methyl 6-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1,3-dioxo-2-benzofuran-5,6-dicarboxylate (PubChem CID 118282780) has the molecular formula C17H14O9 and a molecular weight of 362.29 g/mol. Its IUPAC name is 5-O-methyl 6-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1,3-dioxo-2-benzofuran-5,6-dicarboxylate.

Molecular Properties

Compound Name5-O-methyl 6-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1,3-dioxo-2-benzofuran-5,6-dicarboxylate
PubChem CID118282780
Molecular FormulaC17H14O9
Molecular Weight362.29 g/mol
Exact Mass362.06
IUPAC Name5-O-methyl 6-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1,3-dioxo-2-benzofuran-5,6-dicarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)c1cc2c(cc1C(=O)OC)C(=O)OC2=O
InChIInChI=1S/C17H14O9/c1-8(2)13(18)24-4-5-25-15(20)10-7-12-11(16(21)26-17(12)22)6-9(10)14(19)23-3/h6-7H,1,4-5H2,2-3H3
InChIKeyFLNBWYWHDMDRPG-UHFFFAOYSA-N
XLogP1.06
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-O-methyl 6-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1,3-dioxo-2-benzofuran-5,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]-1,3-dioxo-2-benzofuran-5-carboxylate
CID 134469721
2-(1,3-dioxo-2-benzofuran-5-yl)ethyl 2-methylprop-2-enoate
CID 170165738
bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate
CID 3023460
2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
CID 152987578
4,6-bis[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzene-1,3-dicarboxylic acid;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-[2-(3-oxobut-1-en-2-yloxy)ethoxycarbonyl]terephthalic acid
CID 154824815
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735
1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
CID 151164300
2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate
CID 2306460
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
CID 175978198
CID 175978198
2-(2-methylprop-2-enoyloxy)ethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]benzoate
CID 132577709
ethane;2-(2-methylprop-2-enoyloxy)ethyl 5-ethyl-2,3-dimethylbenzoate
CID 156721369

Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 6-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1,3-dioxo-2-benzofuran-5,6-dicarboxylate?
The IUPAC name of 5-O-methyl 6-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1,3-dioxo-2-benzofuran-5,6-dicarboxylate (CID 118282780) is 5-O-methyl 6-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1,3-dioxo-2-benzofuran-5,6-dicarboxylate.
What is the SMILES notation for 5-O-methyl 6-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1,3-dioxo-2-benzofuran-5,6-dicarboxylate?
The canonical SMILES for 5-O-methyl 6-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1,3-dioxo-2-benzofuran-5,6-dicarboxylate is C=C(C)C(=O)OCCOC(=O)c1cc2c(cc1C(=O)OC)C(=O)OC2=O.
What is the InChIKey of 5-O-methyl 6-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1,3-dioxo-2-benzofuran-5,6-dicarboxylate?
The InChIKey is FLNBWYWHDMDRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O9/c1-8(2)13(18)24-4-5-25-15(20)10-7-12-11(16(21)26-17(12)22)6-9(10)14(19)23-3/h6-7H,1,4-5H2,2-3H3.
What are the key properties of 5-O-methyl 6-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1,3-dioxo-2-benzofuran-5,6-dicarboxylate?
5-O-methyl 6-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1,3-dioxo-2-benzofuran-5,6-dicarboxylate has a molecular weight of 362.29 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 6-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1,3-dioxo-2-benzofuran-5,6-dicarboxylate is sourced from PubChem (CID 118282780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).