[2-(21-hydroxyhenicosanoyloxymethyl)-2-(hydroxymethyl)butyl] 21-hydroxyhenicosanoate

C48H94O7 — CID 101287220

IUPAC[2-(21-hydroxyhenicosanoyloxymethyl)-2-(hydroxymethyl)butyl] 21-hydroxyhenicosanoate
SMILESCCC(CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCO)COC(=O)CCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C48H94O7/c1-2-48(43-51,44-54-46(52)39-35-31-27-23-19-15-11-7-3-5-9-13-17-21-25-29-33-37-41-49)45-55-47(53)40-36-32-28-24-20-16-12-8-4-6-10-14-18-22-26-30-34-38-42-50/h49-51H,2-45H2,1H3
InChIKeyZLQCZZCFAQCSCO-UHFFFAOYSA-N
MW783.27 g/mol
LogP13.27
Rot. Bonds46

About [2-(21-hydroxyhenicosanoyloxymethyl)-2-(hydroxymethyl)butyl] 21-hydroxyhenicosanoate

[2-(21-hydroxyhenicosanoyloxymethyl)-2-(hydroxymethyl)butyl] 21-hydroxyhenicosanoate (PubChem CID 101287220) has the molecular formula C48H94O7 and a molecular weight of 783.27 g/mol. Its IUPAC name is [2-(21-hydroxyhenicosanoyloxymethyl)-2-(hydroxymethyl)butyl] 21-hydroxyhenicosanoate.

Molecular Properties

Compound Name[2-(21-hydroxyhenicosanoyloxymethyl)-2-(hydroxymethyl)butyl] 21-hydroxyhenicosanoate
PubChem CID101287220
Molecular FormulaC48H94O7
Molecular Weight783.27 g/mol
Exact Mass782.70
IUPAC Name[2-(21-hydroxyhenicosanoyloxymethyl)-2-(hydroxymethyl)butyl] 21-hydroxyhenicosanoate
SMILESCCC(CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCO)COC(=O)CCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C48H94O7/c1-2-48(43-51,44-54-46(52)39-35-31-27-23-19-15-11-7-3-5-9-13-17-21-25-29-33-37-41-49)45-55-47(53)40-36-32-28-24-20-16-12-8-4-6-10-14-18-22-26-30-34-38-42-50/h49-51H,2-45H2,1H3
InChIKeyZLQCZZCFAQCSCO-UHFFFAOYSA-N
XLogP13.27
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.27
LogP ≤ 513.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(12-hydroxydodecanoyloxymethyl)-2-(hydroxymethyl)butyl] 12-hydroxydodecanoate
CID 101287211
2,2-bis(hydroxymethyl)butyl 16-hydroxyhexadecanoate
CID 101287178
2,2-bis(hydroxymethyl)butyl heptanoate
CID 20545738
[2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate
CID 22609176
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate
CID 22565007
[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
CID 87667359
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
CID 102060530
[3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate
CID 101287126
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 23-hydroxytricosanoate
CID 101287111

Frequently Asked Questions

What is the IUPAC name of [2-(21-hydroxyhenicosanoyloxymethyl)-2-(hydroxymethyl)butyl] 21-hydroxyhenicosanoate?
The IUPAC name of [2-(21-hydroxyhenicosanoyloxymethyl)-2-(hydroxymethyl)butyl] 21-hydroxyhenicosanoate (CID 101287220) is [2-(21-hydroxyhenicosanoyloxymethyl)-2-(hydroxymethyl)butyl] 21-hydroxyhenicosanoate.
What is the SMILES notation for [2-(21-hydroxyhenicosanoyloxymethyl)-2-(hydroxymethyl)butyl] 21-hydroxyhenicosanoate?
The canonical SMILES for [2-(21-hydroxyhenicosanoyloxymethyl)-2-(hydroxymethyl)butyl] 21-hydroxyhenicosanoate is CCC(CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCO)COC(=O)CCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of [2-(21-hydroxyhenicosanoyloxymethyl)-2-(hydroxymethyl)butyl] 21-hydroxyhenicosanoate?
The InChIKey is ZLQCZZCFAQCSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H94O7/c1-2-48(43-51,44-54-46(52)39-35-31-27-23-19-15-11-7-3-5-9-13-17-21-25-29-33-37-41-49)45-55-47(53)40-36-32-28-24-20-16-12-8-4-6-10-14-18-22-26-30-34-38-42-50/h49-51H,2-45H2,1H3.
What are the key properties of [2-(21-hydroxyhenicosanoyloxymethyl)-2-(hydroxymethyl)butyl] 21-hydroxyhenicosanoate?
[2-(21-hydroxyhenicosanoyloxymethyl)-2-(hydroxymethyl)butyl] 21-hydroxyhenicosanoate has a molecular weight of 783.27 g/mol, XLogP of 13.27, 46 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(21-hydroxyhenicosanoyloxymethyl)-2-(hydroxymethyl)butyl] 21-hydroxyhenicosanoate is sourced from PubChem (CID 101287220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).