3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-4-[2-(2-methylprop-2-enylperoxy)ethoxycarbonyl]benzoic acid

C21H24O10 — CID 59672076

IUPAC3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-4-[2-(2-methylprop-2-enylperoxy)ethoxycarbonyl]benzoic acid
SMILESC=C(C)COOCCOC(=O)c1ccc(C(=O)O)cc1C(=O)OCCOC(=O)C(=C)C
InChIInChI=1S/C21H24O10/c1-13(2)12-31-30-10-9-29-20(25)16-6-5-15(18(22)23)11-17(16)21(26)28-8-7-27-19(24)14(3)4/h5-6,11H,1,3,7-10,12H2,2,4H3,(H,22,23)
InChIKeyUEDSTUVDMCZQDP-UHFFFAOYSA-N
MW436.41 g/mol
LogP2.34
Rot. Bonds13

About 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-4-[2-(2-methylprop-2-enylperoxy)ethoxycarbonyl]benzoic acid

3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-4-[2-(2-methylprop-2-enylperoxy)ethoxycarbonyl]benzoic acid (PubChem CID 59672076) has the molecular formula C21H24O10 and a molecular weight of 436.41 g/mol. Its IUPAC name is 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-4-[2-(2-methylprop-2-enylperoxy)ethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-4-[2-(2-methylprop-2-enylperoxy)ethoxycarbonyl]benzoic acid
PubChem CID59672076
Molecular FormulaC21H24O10
Molecular Weight436.41 g/mol
Exact Mass436.14
IUPAC Name3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-4-[2-(2-methylprop-2-enylperoxy)ethoxycarbonyl]benzoic acid
SMILESC=C(C)COOCCOC(=O)c1ccc(C(=O)O)cc1C(=O)OCCOC(=O)C(=C)C
InChIInChI=1S/C21H24O10/c1-13(2)12-31-30-10-9-29-20(25)16-6-5-15(18(22)23)11-17(16)21(26)28-8-7-27-19(24)14(3)4/h5-6,11H,1,3,7-10,12H2,2,4H3,(H,22,23)
InChIKeyUEDSTUVDMCZQDP-UHFFFAOYSA-N
XLogP2.34
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 22572510
bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate
CID 3023460
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
4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid
CID 155394997
2-(2-methylprop-2-enoyloxy)ethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]benzoate
CID 132577709
2-(2-pentoxyethoxycarbonyl)terephthalic acid
CID 68842974
4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid
CID 19380076
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-hydroxybenzoate
CID 118331665
4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 174925736
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 158146899
1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
CID 151164300

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-4-[2-(2-methylprop-2-enylperoxy)ethoxycarbonyl]benzoic acid?
The IUPAC name of 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-4-[2-(2-methylprop-2-enylperoxy)ethoxycarbonyl]benzoic acid (CID 59672076) is 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-4-[2-(2-methylprop-2-enylperoxy)ethoxycarbonyl]benzoic acid.
What is the SMILES notation for 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-4-[2-(2-methylprop-2-enylperoxy)ethoxycarbonyl]benzoic acid?
The canonical SMILES for 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-4-[2-(2-methylprop-2-enylperoxy)ethoxycarbonyl]benzoic acid is C=C(C)COOCCOC(=O)c1ccc(C(=O)O)cc1C(=O)OCCOC(=O)C(=C)C.
What is the InChIKey of 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-4-[2-(2-methylprop-2-enylperoxy)ethoxycarbonyl]benzoic acid?
The InChIKey is UEDSTUVDMCZQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O10/c1-13(2)12-31-30-10-9-29-20(25)16-6-5-15(18(22)23)11-17(16)21(26)28-8-7-27-19(24)14(3)4/h5-6,11H,1,3,7-10,12H2,2,4H3,(H,22,23).
What are the key properties of 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-4-[2-(2-methylprop-2-enylperoxy)ethoxycarbonyl]benzoic acid?
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-4-[2-(2-methylprop-2-enylperoxy)ethoxycarbonyl]benzoic acid has a molecular weight of 436.41 g/mol, XLogP of 2.34, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-4-[2-(2-methylprop-2-enylperoxy)ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 59672076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).