[3-hydroxy-2-(2-methyl-3-phenylprop-2-enoyl)oxypropyl] 5-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoyl 2-methylprop-2-enoate

C27H34O9 — CID 89457385

IUPAC[3-hydroxy-2-(2-methyl-3-phenylprop-2-enoyl)oxypropyl] 5-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=O)C(=C)C.C=C(CCCO)C(=O)OCC(CO)OC(=O)C(C)=Cc1ccccc1
InChIInChI=1S/C19H24O6.C8H10O3/c1-14(7-6-10-20)18(22)24-13-17(12-21)25-19(23)15(2)11-16-8-4-3-5-9-16;1-5(2)7(9)11-8(10)6(3)4/h3-5,8-9,11,17,20-21H,1,6-7,10,12-13H2,2H3;1,3H2,2,4H3
InChIKeyZBHJGNKATWVUAQ-UHFFFAOYSA-N
MW502.56 g/mol
LogP3.07
Rot. Bonds12

About [3-hydroxy-2-(2-methyl-3-phenylprop-2-enoyl)oxypropyl] 5-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoyl 2-methylprop-2-enoate

[3-hydroxy-2-(2-methyl-3-phenylprop-2-enoyl)oxypropyl] 5-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoyl 2-methylprop-2-enoate (PubChem CID 89457385) has the molecular formula C27H34O9 and a molecular weight of 502.56 g/mol. Its IUPAC name is [3-hydroxy-2-(2-methyl-3-phenylprop-2-enoyl)oxypropyl] 5-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-hydroxy-2-(2-methyl-3-phenylprop-2-enoyl)oxypropyl] 5-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoyl 2-methylprop-2-enoate
PubChem CID89457385
Molecular FormulaC27H34O9
Molecular Weight502.56 g/mol
Exact Mass502.22
IUPAC Name[3-hydroxy-2-(2-methyl-3-phenylprop-2-enoyl)oxypropyl] 5-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=O)C(=C)C.C=C(CCCO)C(=O)OCC(CO)OC(=O)C(C)=Cc1ccccc1
InChIInChI=1S/C19H24O6.C8H10O3/c1-14(7-6-10-20)18(22)24-13-17(12-21)25-19(23)15(2)11-16-8-4-3-5-9-16;1-5(2)7(9)11-8(10)6(3)4/h3-5,8-9,11,17,20-21H,1,6-7,10,12-13H2,2H3;1,3H2,2,4H3
InChIKeyZBHJGNKATWVUAQ-UHFFFAOYSA-N
XLogP3.07
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

[3-hydroxy-2-(2-methyl-3-phenylprop-2-enoyl)oxypropyl] 5-hydroxy-2-methylidenepentanoate
CID 89456993
2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-phenylprop-2-enoate
CID 70124649
(2-hydroxy-4-phenylbut-3-enyl) 2-methylprop-2-enoate
CID 54174138
ethane-1,2-diol;[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 22129264
2-hydroxypropyl 2-methyl-3-phenylprop-2-enoate
CID 175381325
octan-3-yl 2-methyl-3-phenylprop-2-enoate
CID 141377253
(5-hydroxy-2-methylidenepentanoyl) 3-benzyl-2-methylidene-5-phenylpent-4-enoate;2-methylprop-2-enoic acid
CID 87975407
1-phenylbut-1-en-2-yl 2-methylprop-2-enoate
CID 175009492
2-methylprop-2-enoyl 3-(4-fluorophenyl)-2-methylprop-2-enoate
CID 174495594
(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate
CID 160914554
bis[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2,3-bis(ethenyl)naphthalene-1,4-dicarboxylate
CID 130395132
butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 122641854

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(2-methyl-3-phenylprop-2-enoyl)oxypropyl] 5-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoyl 2-methylprop-2-enoate?
The IUPAC name of [3-hydroxy-2-(2-methyl-3-phenylprop-2-enoyl)oxypropyl] 5-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoyl 2-methylprop-2-enoate (CID 89457385) is [3-hydroxy-2-(2-methyl-3-phenylprop-2-enoyl)oxypropyl] 5-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoyl 2-methylprop-2-enoate.
What is the SMILES notation for [3-hydroxy-2-(2-methyl-3-phenylprop-2-enoyl)oxypropyl] 5-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoyl 2-methylprop-2-enoate?
The canonical SMILES for [3-hydroxy-2-(2-methyl-3-phenylprop-2-enoyl)oxypropyl] 5-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(=O)C(=C)C.C=C(CCCO)C(=O)OCC(CO)OC(=O)C(C)=Cc1ccccc1.
What is the InChIKey of [3-hydroxy-2-(2-methyl-3-phenylprop-2-enoyl)oxypropyl] 5-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoyl 2-methylprop-2-enoate?
The InChIKey is ZBHJGNKATWVUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O6.C8H10O3/c1-14(7-6-10-20)18(22)24-13-17(12-21)25-19(23)15(2)11-16-8-4-3-5-9-16;1-5(2)7(9)11-8(10)6(3)4/h3-5,8-9,11,17,20-21H,1,6-7,10,12-13H2,2H3;1,3H2,2,4H3.
What are the key properties of [3-hydroxy-2-(2-methyl-3-phenylprop-2-enoyl)oxypropyl] 5-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoyl 2-methylprop-2-enoate?
[3-hydroxy-2-(2-methyl-3-phenylprop-2-enoyl)oxypropyl] 5-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoyl 2-methylprop-2-enoate has a molecular weight of 502.56 g/mol, XLogP of 3.07, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(2-methyl-3-phenylprop-2-enoyl)oxypropyl] 5-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoyl 2-methylprop-2-enoate is sourced from PubChem (CID 89457385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).