[3-[(E)-4-hydroxybut-2-enoyl]oxy-2,2-bis[[(E)-4-hydroxybut-2-enoyl]oxymethyl]propyl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

C22H30O13 — CID 153433773

IUPAC[3-[(E)-4-hydroxybut-2-enoyl]oxy-2,2-bis[[(E)-4-hydroxybut-2-enoyl]oxymethyl]propyl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
SMILESO=C(/C=C/CO)OCC(COC(=O)/C=C/CO)(COC(=O)/C=C/CO)COC(=O)/C(=C/CO)CO
InChIInChI=1S/C22H30O13/c23-8-1-4-18(28)32-13-22(14-33-19(29)5-2-9-24,15-34-20(30)6-3-10-25)16-35-21(31)17(12-27)7-11-26/h1-7,23-27H,8-16H2/b4-1+,5-2+,6-3+,17-7+
InChIKeyXMCRDOYPLSTRHH-BOYPGDGKSA-N
MW502.47 g/mol
LogP-2.30
Rot. Bonds17

About [3-[(E)-4-hydroxybut-2-enoyl]oxy-2,2-bis[[(E)-4-hydroxybut-2-enoyl]oxymethyl]propyl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

[3-[(E)-4-hydroxybut-2-enoyl]oxy-2,2-bis[[(E)-4-hydroxybut-2-enoyl]oxymethyl]propyl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate (PubChem CID 153433773) has the molecular formula C22H30O13 and a molecular weight of 502.47 g/mol. Its IUPAC name is [3-[(E)-4-hydroxybut-2-enoyl]oxy-2,2-bis[[(E)-4-hydroxybut-2-enoyl]oxymethyl]propyl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate.

Molecular Properties

Compound Name[3-[(E)-4-hydroxybut-2-enoyl]oxy-2,2-bis[[(E)-4-hydroxybut-2-enoyl]oxymethyl]propyl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
PubChem CID153433773
Molecular FormulaC22H30O13
Molecular Weight502.47 g/mol
Exact Mass502.17
IUPAC Name[3-[(E)-4-hydroxybut-2-enoyl]oxy-2,2-bis[[(E)-4-hydroxybut-2-enoyl]oxymethyl]propyl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
SMILESO=C(/C=C/CO)OCC(COC(=O)/C=C/CO)(COC(=O)/C=C/CO)COC(=O)/C(=C/CO)CO
InChIInChI=1S/C22H30O13/c23-8-1-4-18(28)32-13-22(14-33-19(29)5-2-9-24,15-34-20(30)6-3-10-25)16-35-21(31)17(12-27)7-11-26/h1-7,23-27H,8-16H2/b4-1+,5-2+,6-3+,17-7+
InChIKeyXMCRDOYPLSTRHH-BOYPGDGKSA-N
XLogP-2.30
TPSA206.35 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.47
LogP ≤ 5-2.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-[(E)-4-hydroxybut-2-enoyl]oxy-2,2-bis[[(E)-4-hydroxybut-2-enoyl]oxymethyl]propyl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate with MolForge

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Related Compounds

[3-(3-sulfanylprop-2-enoyloxy)-2,2-bis(3-sulfanylprop-2-enoyloxymethyl)propyl] 3-sulfanylprop-2-enoate
CID 141022171
[3-oxaldehydoyloxy-2,2-bis(oxaldehydoyloxymethyl)propyl] 2-oxoacetate
CID 18533837
4-[2-(3-carboxyprop-2-enoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobut-2-enoic acid
CID 54510502
(E)-4-hydroxy-2-(hydroxymethyl)but-2-enoic acid
CID 22867772
boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2-[[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2,2-bis[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propoxy]methyl]-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propyl] (2E,4E)-hexa-2,4-dienoate
CID 141046794
2,2-dimethylpropyl pent-2-enoate
CID 141038283
ethane-1,2-diamine;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 131736476
[3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate
CID 151270898
bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate
CID 6450435
[3-[(Z)-3-aminobut-2-enoyl]oxy-2,2-bis[[(Z)-3-aminobut-2-enoyl]oxymethyl]propyl] (Z)-3-aminobut-2-enoate
CID 87744748
bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate
CID 5462778

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-4-hydroxybut-2-enoyl]oxy-2,2-bis[[(E)-4-hydroxybut-2-enoyl]oxymethyl]propyl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate?
The IUPAC name of [3-[(E)-4-hydroxybut-2-enoyl]oxy-2,2-bis[[(E)-4-hydroxybut-2-enoyl]oxymethyl]propyl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate (CID 153433773) is [3-[(E)-4-hydroxybut-2-enoyl]oxy-2,2-bis[[(E)-4-hydroxybut-2-enoyl]oxymethyl]propyl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate.
What is the SMILES notation for [3-[(E)-4-hydroxybut-2-enoyl]oxy-2,2-bis[[(E)-4-hydroxybut-2-enoyl]oxymethyl]propyl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate?
The canonical SMILES for [3-[(E)-4-hydroxybut-2-enoyl]oxy-2,2-bis[[(E)-4-hydroxybut-2-enoyl]oxymethyl]propyl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate is O=C(/C=C/CO)OCC(COC(=O)/C=C/CO)(COC(=O)/C=C/CO)COC(=O)/C(=C/CO)CO.
What is the InChIKey of [3-[(E)-4-hydroxybut-2-enoyl]oxy-2,2-bis[[(E)-4-hydroxybut-2-enoyl]oxymethyl]propyl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate?
The InChIKey is XMCRDOYPLSTRHH-BOYPGDGKSA-N. The full InChI is InChI=1S/C22H30O13/c23-8-1-4-18(28)32-13-22(14-33-19(29)5-2-9-24,15-34-20(30)6-3-10-25)16-35-21(31)17(12-27)7-11-26/h1-7,23-27H,8-16H2/b4-1+,5-2+,6-3+,17-7+.
What are the key properties of [3-[(E)-4-hydroxybut-2-enoyl]oxy-2,2-bis[[(E)-4-hydroxybut-2-enoyl]oxymethyl]propyl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate?
[3-[(E)-4-hydroxybut-2-enoyl]oxy-2,2-bis[[(E)-4-hydroxybut-2-enoyl]oxymethyl]propyl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate has a molecular weight of 502.47 g/mol, XLogP of -2.30, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-4-hydroxybut-2-enoyl]oxy-2,2-bis[[(E)-4-hydroxybut-2-enoyl]oxymethyl]propyl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate is sourced from PubChem (CID 153433773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).