2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate

C20H24O9 — CID 155301453

IUPAC2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
SMILESC=CC(=O)OCCOC(=O)c1ccccc1C(=O)OCC(O)COC(=O)C(C)C
InChIInChI=1S/C20H24O9/c1-4-17(22)26-9-10-27-19(24)15-7-5-6-8-16(15)20(25)29-12-14(21)11-28-18(23)13(2)3/h4-8,13-14,21H,1,9-12H2,2-3H3
InChIKeyPQDAWEBSJGDUJP-UHFFFAOYSA-N
MW408.40 g/mol
LogP1.29
Rot. Bonds11

About 2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate

2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate (PubChem CID 155301453) has the molecular formula C20H24O9 and a molecular weight of 408.40 g/mol. Its IUPAC name is 2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
PubChem CID155301453
Molecular FormulaC20H24O9
Molecular Weight408.40 g/mol
Exact Mass408.14
IUPAC Name2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
SMILESC=CC(=O)OCCOC(=O)c1ccccc1C(=O)OCC(O)COC(=O)C(C)C
InChIInChI=1S/C20H24O9/c1-4-17(22)26-9-10-27-19(24)15-7-5-6-8-16(15)20(25)29-12-14(21)11-28-18(23)13(2)3/h4-8,13-14,21H,1,9-12H2,2-3H3
InChIKeyPQDAWEBSJGDUJP-UHFFFAOYSA-N
XLogP1.29
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 51.29
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-O-[3-(1-cyclopentylidene-2-methylprop-2-enoxy)-2-hydroxypropyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
CID 163803485
2-O-butan-2-yl 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
CID 23517831
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
azanium 2-(2-prop-2-enoyloxyethoxycarbonyl)benzoate
CID 172770687
ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid
CID 174969580
2-O-(2-hydroxypropyl) 1-O-(2-methoxyethyl) benzene-1,2-dicarboxylate;2-methylprop-1-ene
CID 162197928
2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid
CID 21421368
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylprop-2-enoate;phthalic acid
CID 174553100
2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid
CID 71391370
2-(2-propan-2-ylphenyl)ethyl prop-2-enoate
CID 91061746

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate (CID 155301453) is 2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate is C=CC(=O)OCCOC(=O)c1ccccc1C(=O)OCC(O)COC(=O)C(C)C.
What is the InChIKey of 2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate?
The InChIKey is PQDAWEBSJGDUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O9/c1-4-17(22)26-9-10-27-19(24)15-7-5-6-8-16(15)20(25)29-12-14(21)11-28-18(23)13(2)3/h4-8,13-14,21H,1,9-12H2,2-3H3.
What are the key properties of 2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate?
2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate has a molecular weight of 408.40 g/mol, XLogP of 1.29, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 155301453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).