5-(2-methylprop-2-enoyloxymethoxy)benzene-1,3-dicarboxylic acid

C13H12O7 — CID 18335902

IUPAC5-(2-methylprop-2-enoyloxymethoxy)benzene-1,3-dicarboxylic acid
SMILESC=C(C)C(=O)OCOc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C13H12O7/c1-7(2)13(18)20-6-19-10-4-8(11(14)15)3-9(5-10)12(16)17/h3-5H,1,6H2,2H3,(H,14,15)(H,16,17)
InChIKeyPOQZZQNMUBQSHG-UHFFFAOYSA-N
MW280.23 g/mol
LogP1.54
Rot. Bonds6

About 5-(2-methylprop-2-enoyloxymethoxy)benzene-1,3-dicarboxylic acid

5-(2-methylprop-2-enoyloxymethoxy)benzene-1,3-dicarboxylic acid (PubChem CID 18335902) has the molecular formula C13H12O7 and a molecular weight of 280.23 g/mol. Its IUPAC name is 5-(2-methylprop-2-enoyloxymethoxy)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(2-methylprop-2-enoyloxymethoxy)benzene-1,3-dicarboxylic acid
PubChem CID18335902
Molecular FormulaC13H12O7
Molecular Weight280.23 g/mol
Exact Mass280.06
IUPAC Name5-(2-methylprop-2-enoyloxymethoxy)benzene-1,3-dicarboxylic acid
SMILESC=C(C)C(=O)OCOc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C13H12O7/c1-7(2)13(18)20-6-19-10-4-8(11(14)15)3-9(5-10)12(16)17/h3-5H,1,6H2,2H3,(H,14,15)(H,16,17)
InChIKeyPOQZZQNMUBQSHG-UHFFFAOYSA-N
XLogP1.54
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;methane;phenoxymethyl 2-methylprop-2-enoate
CID 161278326
(3,4-dimethylphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 59360237
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 22572510
benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate
CID 70522984
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
[4-[[4-(2-methylprop-2-enoyloxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 21036119
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate
CID 22976565
5-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid
CID 139699920
[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl 2-methylprop-2-enoate
CID 176691619
2-[3-(2-methylprop-2-enoyloxy)-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 135209308
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 158166257
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-(2-methylprop-2-enoyloxymethyl)naphthalene-2-carboxylate
CID 58471446

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylprop-2-enoyloxymethoxy)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(2-methylprop-2-enoyloxymethoxy)benzene-1,3-dicarboxylic acid (CID 18335902) is 5-(2-methylprop-2-enoyloxymethoxy)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(2-methylprop-2-enoyloxymethoxy)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(2-methylprop-2-enoyloxymethoxy)benzene-1,3-dicarboxylic acid is C=C(C)C(=O)OCOc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-(2-methylprop-2-enoyloxymethoxy)benzene-1,3-dicarboxylic acid?
The InChIKey is POQZZQNMUBQSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O7/c1-7(2)13(18)20-6-19-10-4-8(11(14)15)3-9(5-10)12(16)17/h3-5H,1,6H2,2H3,(H,14,15)(H,16,17).
What are the key properties of 5-(2-methylprop-2-enoyloxymethoxy)benzene-1,3-dicarboxylic acid?
5-(2-methylprop-2-enoyloxymethoxy)benzene-1,3-dicarboxylic acid has a molecular weight of 280.23 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylprop-2-enoyloxymethoxy)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 18335902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).