methyl 6-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]-1,3-dioxo-2-benzofuran-5-carboxylate

C17H16O8 — CID 134469721

IUPACmethyl 6-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]-1,3-dioxo-2-benzofuran-5-carboxylate
SMILESC=C(C)C(=O)OCCOCc1cc2c(cc1C(=O)OC)C(=O)OC2=O
InChIInChI=1S/C17H16O8/c1-9(2)14(18)24-5-4-23-8-10-6-12-13(17(21)25-16(12)20)7-11(10)15(19)22-3/h6-7H,1,4-5,8H2,2-3H3
InChIKeyBYRBSPKICWKDGY-UHFFFAOYSA-N
MW348.31 g/mol
LogP1.42
Rot. Bonds7

About methyl 6-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]-1,3-dioxo-2-benzofuran-5-carboxylate

methyl 6-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]-1,3-dioxo-2-benzofuran-5-carboxylate (PubChem CID 134469721) has the molecular formula C17H16O8 and a molecular weight of 348.31 g/mol. Its IUPAC name is methyl 6-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]-1,3-dioxo-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]-1,3-dioxo-2-benzofuran-5-carboxylate
PubChem CID134469721
Molecular FormulaC17H16O8
Molecular Weight348.31 g/mol
Exact Mass348.08
IUPAC Namemethyl 6-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]-1,3-dioxo-2-benzofuran-5-carboxylate
SMILESC=C(C)C(=O)OCCOCc1cc2c(cc1C(=O)OC)C(=O)OC2=O
InChIInChI=1S/C17H16O8/c1-9(2)14(18)24-5-4-23-8-10-6-12-13(17(21)25-16(12)20)7-11(10)15(19)22-3/h6-7H,1,4-5,8H2,2-3H3
InChIKeyBYRBSPKICWKDGY-UHFFFAOYSA-N
XLogP1.42
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

5-O-methyl 6-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1,3-dioxo-2-benzofuran-5,6-dicarboxylate
CID 118282780
2-(1,3-dioxo-2-benzofuran-5-yl)ethyl 2-methylprop-2-enoate
CID 170165738
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
methyl 3-(acetyloxymethyl)biphenylene-2-carboxylate
CID 610255
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979
2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 18762112
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139628547
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 162171139
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 22918033
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 3-hydroxybenzoate
CID 118331658
bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate
CID 3023460

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]-1,3-dioxo-2-benzofuran-5-carboxylate?
The IUPAC name of methyl 6-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]-1,3-dioxo-2-benzofuran-5-carboxylate (CID 134469721) is methyl 6-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]-1,3-dioxo-2-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 6-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]-1,3-dioxo-2-benzofuran-5-carboxylate?
The canonical SMILES for methyl 6-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]-1,3-dioxo-2-benzofuran-5-carboxylate is C=C(C)C(=O)OCCOCc1cc2c(cc1C(=O)OC)C(=O)OC2=O.
What is the InChIKey of methyl 6-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]-1,3-dioxo-2-benzofuran-5-carboxylate?
The InChIKey is BYRBSPKICWKDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O8/c1-9(2)14(18)24-5-4-23-8-10-6-12-13(17(21)25-16(12)20)7-11(10)15(19)22-3/h6-7H,1,4-5,8H2,2-3H3.
What are the key properties of methyl 6-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]-1,3-dioxo-2-benzofuran-5-carboxylate?
methyl 6-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]-1,3-dioxo-2-benzofuran-5-carboxylate has a molecular weight of 348.31 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]-1,3-dioxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 134469721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).