[3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]methyl]-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate

C52H82O25 — CID 141469584

IUPAC[3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]methyl]-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate
SMILESCC=CC(=O)OCC(O)COCC(COCC(O)COC(=O)C=CC)(COCC(O)COC(=O)C=CC)COCC(COCC(O)COC(=O)C=CC)(COCC(O)COC(=O)C=CC)COCC(O)COC(=O)C=CC
InChIInChI=1S/C52H82O25/c1-7-13-45(59)72-25-39(53)19-65-31-51(32-66-20-40(54)26-73-46(60)14-8-2,33-67-21-41(55)27-74-47(61)15-9-3)37-71-38-52(34-68-22-42(56)28-75-48(62)16-10-4,35-69-23-43(57)29-76-49(63)17-11-5)36-70-24-44(58)30-77-50(64)18-12-6/h7-18,39-44,53-58H,19-38H2,1-6H3
InChIKeyUKVIIJUBIZHPMN-UHFFFAOYSA-N
MW1107.20 g/mol
LogP-0.04
Rot. Bonds46

About [3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]methyl]-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate

[3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]methyl]-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate (PubChem CID 141469584) has the molecular formula C52H82O25 and a molecular weight of 1107.20 g/mol. Its IUPAC name is [3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]methyl]-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate.

Molecular Properties

Compound Name[3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]methyl]-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate
PubChem CID141469584
Molecular FormulaC52H82O25
Molecular Weight1107.20 g/mol
Exact Mass1106.51
IUPAC Name[3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]methyl]-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate
SMILESCC=CC(=O)OCC(O)COCC(COCC(O)COC(=O)C=CC)(COCC(O)COC(=O)C=CC)COCC(COCC(O)COC(=O)C=CC)(COCC(O)COC(=O)C=CC)COCC(O)COC(=O)C=CC
InChIInChI=1S/C52H82O25/c1-7-13-45(59)72-25-39(53)19-65-31-51(32-66-20-40(54)26-73-46(60)14-8-2,33-67-21-41(55)27-74-47(61)15-9-3)37-71-38-52(34-68-22-42(56)28-75-48(62)16-10-4,35-69-23-43(57)29-76-49(63)17-11-5)36-70-24-44(58)30-77-50(64)18-12-6/h7-18,39-44,53-58H,19-38H2,1-6H3
InChIKeyUKVIIJUBIZHPMN-UHFFFAOYSA-N
XLogP-0.04
TPSA343.79 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds46
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.20
LogP ≤ 5-0.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze [3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]methyl]-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate with MolForge

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Related Compounds

[3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate
CID 141469566
[3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate
CID 57242154
[3-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)propoxy]-2-hydroxypropyl] but-2-enoate
CID 57016546
[2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(3-but-2-enoyloxy-2-hydroxypropoxy)hexoxy]propyl] but-2-enoate
CID 141469644
[3-[3-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]-2-hydroxypropyl] but-2-enoate
CID 123160039
[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium iodide
CID 141251209
(3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium
CID 141239684
[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-hydroxy-3-[(2R,3S,4R)-2,3,4-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-5-oxopentoxy]propyl] but-2-enoate
CID 141469611
[3-[(3-but-2-enoyloxy-2-hydroxypropyl)-propan-2-ylamino]-2-hydroxypropyl] but-2-enoate
CID 141067910
(3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium iodide
CID 141251217

Frequently Asked Questions

What is the IUPAC name of [3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]methyl]-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate?
The IUPAC name of [3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]methyl]-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate (CID 141469584) is [3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]methyl]-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate.
What is the SMILES notation for [3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]methyl]-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate?
The canonical SMILES for [3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]methyl]-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate is CC=CC(=O)OCC(O)COCC(COCC(O)COC(=O)C=CC)(COCC(O)COC(=O)C=CC)COCC(COCC(O)COC(=O)C=CC)(COCC(O)COC(=O)C=CC)COCC(O)COC(=O)C=CC.
What is the InChIKey of [3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]methyl]-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate?
The InChIKey is UKVIIJUBIZHPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H82O25/c1-7-13-45(59)72-25-39(53)19-65-31-51(32-66-20-40(54)26-73-46(60)14-8-2,33-67-21-41(55)27-74-47(61)15-9-3)37-71-38-52(34-68-22-42(56)28-75-48(62)16-10-4,35-69-23-43(57)29-76-49(63)17-11-5)36-70-24-44(58)30-77-50(64)18-12-6/h7-18,39-44,53-58H,19-38H2,1-6H3.
What are the key properties of [3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]methyl]-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate?
[3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]methyl]-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate has a molecular weight of 1107.20 g/mol, XLogP of -0.04, 46 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]methyl]-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate is sourced from PubChem (CID 141469584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).