[6-[3-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-hydroxyhexanoyloxy)hexanoyloxymethyl]propoxy]-6-oxohexyl] 6-hydroxyhexanoate

C53H92O20 — CID 139240612

IUPAC[6-[3-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-hydroxyhexanoyloxy)hexanoyloxymethyl]propoxy]-6-oxohexyl] 6-hydroxyhexanoate
SMILESO=C(CCCCCO)OCCCCCC(=O)OCC(COC(=O)CCCCCOC(=O)CCCCCO)(COC(=O)CCCCCOC(=O)CCCCCO)COC(=O)CCCCCOC(=O)CCCCCO
InChIInChI=1S/C53H92O20/c54-33-17-1-9-25-45(58)66-37-21-5-13-29-49(62)70-41-53(42-71-50(63)30-14-6-22-38-67-46(59)26-10-2-18-34-55,43-72-51(64)31-15-7-23-39-68-47(60)27-11-3-19-35-56)44-73-52(65)32-16-8-24-40-69-48(61)28-12-4-20-36-57/h54-57H,1-44H2
InChIKeyKEVFJKBIWYWVDB-UHFFFAOYSA-N
MW1049.30 g/mol
LogP6.77
Rot. Bonds52

About [6-[3-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-hydroxyhexanoyloxy)hexanoyloxymethyl]propoxy]-6-oxohexyl] 6-hydroxyhexanoate

[6-[3-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-hydroxyhexanoyloxy)hexanoyloxymethyl]propoxy]-6-oxohexyl] 6-hydroxyhexanoate (PubChem CID 139240612) has the molecular formula C53H92O20 and a molecular weight of 1049.30 g/mol. Its IUPAC name is [6-[3-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-hydroxyhexanoyloxy)hexanoyloxymethyl]propoxy]-6-oxohexyl] 6-hydroxyhexanoate.

Molecular Properties

Compound Name[6-[3-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-hydroxyhexanoyloxy)hexanoyloxymethyl]propoxy]-6-oxohexyl] 6-hydroxyhexanoate
PubChem CID139240612
Molecular FormulaC53H92O20
Molecular Weight1049.30 g/mol
Exact Mass1048.62
IUPAC Name[6-[3-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-hydroxyhexanoyloxy)hexanoyloxymethyl]propoxy]-6-oxohexyl] 6-hydroxyhexanoate
SMILESO=C(CCCCCO)OCCCCCC(=O)OCC(COC(=O)CCCCCOC(=O)CCCCCO)(COC(=O)CCCCCOC(=O)CCCCCO)COC(=O)CCCCCOC(=O)CCCCCO
InChIInChI=1S/C53H92O20/c54-33-17-1-9-25-45(58)66-37-21-5-13-29-49(62)70-41-53(42-71-50(63)30-14-6-22-38-67-46(59)26-10-2-18-34-55,43-72-51(64)31-15-7-23-39-68-47(60)27-11-3-19-35-56)44-73-52(65)32-16-8-24-40-69-48(61)28-12-4-20-36-57/h54-57H,1-44H2
InChIKeyKEVFJKBIWYWVDB-UHFFFAOYSA-N
XLogP6.77
TPSA291.32 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds52
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.30
LogP ≤ 56.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [6-[3-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-hydroxyhexanoyloxy)hexanoyloxymethyl]propoxy]-6-oxohexyl] 6-hydroxyhexanoate with MolForge

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Related Compounds

bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
bis(4-hydroxybutyl) octanedioate
CID 58519863
6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane
CID 158211085
6-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(6-hydroxyhexyl) hexanedioate
CID 58435885
15-(15-hydroxypentadecanoyloxy)pentadecanoic acid
CID 5204801
5-(6-hydroxyhexanoyloxy)pentanoic acid
CID 87986375
9-hydroxynonyl 8-bromooctanoate
CID 71420603
6-[6-[6-[6-[6-[6-[6-[6-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88979293
8-(7-hydroxyheptoxy)-8-oxooctanoic acid
CID 162853093
7-(7-hydroxyheptanoyloxy)heptanoic acid
CID 90997926
12-hydroxydodecyl dodecanoate
CID 23320424

Frequently Asked Questions

What is the IUPAC name of [6-[3-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-hydroxyhexanoyloxy)hexanoyloxymethyl]propoxy]-6-oxohexyl] 6-hydroxyhexanoate?
The IUPAC name of [6-[3-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-hydroxyhexanoyloxy)hexanoyloxymethyl]propoxy]-6-oxohexyl] 6-hydroxyhexanoate (CID 139240612) is [6-[3-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-hydroxyhexanoyloxy)hexanoyloxymethyl]propoxy]-6-oxohexyl] 6-hydroxyhexanoate.
What is the SMILES notation for [6-[3-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-hydroxyhexanoyloxy)hexanoyloxymethyl]propoxy]-6-oxohexyl] 6-hydroxyhexanoate?
The canonical SMILES for [6-[3-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-hydroxyhexanoyloxy)hexanoyloxymethyl]propoxy]-6-oxohexyl] 6-hydroxyhexanoate is O=C(CCCCCO)OCCCCCC(=O)OCC(COC(=O)CCCCCOC(=O)CCCCCO)(COC(=O)CCCCCOC(=O)CCCCCO)COC(=O)CCCCCOC(=O)CCCCCO.
What is the InChIKey of [6-[3-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-hydroxyhexanoyloxy)hexanoyloxymethyl]propoxy]-6-oxohexyl] 6-hydroxyhexanoate?
The InChIKey is KEVFJKBIWYWVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H92O20/c54-33-17-1-9-25-45(58)66-37-21-5-13-29-49(62)70-41-53(42-71-50(63)30-14-6-22-38-67-46(59)26-10-2-18-34-55,43-72-51(64)31-15-7-23-39-68-47(60)27-11-3-19-35-56)44-73-52(65)32-16-8-24-40-69-48(61)28-12-4-20-36-57/h54-57H,1-44H2.
What are the key properties of [6-[3-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-hydroxyhexanoyloxy)hexanoyloxymethyl]propoxy]-6-oxohexyl] 6-hydroxyhexanoate?
[6-[3-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-hydroxyhexanoyloxy)hexanoyloxymethyl]propoxy]-6-oxohexyl] 6-hydroxyhexanoate has a molecular weight of 1049.30 g/mol, XLogP of 6.77, 52 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-hydroxyhexanoyloxy)hexanoyloxymethyl]propoxy]-6-oxohexyl] 6-hydroxyhexanoate is sourced from PubChem (CID 139240612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).