[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate

C71H138O7 — CID 6452029

IUPAC[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C71H138O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-68(73)76-65-71(64-72,66-77-69(74)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)67-78-70(75)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h72H,4-67H2,1-3H3
InChIKeyVKOJUMXWQCTCFG-UHFFFAOYSA-N
MW1103.88 g/mol
LogP23.06
Rot. Bonds67

About [2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate

[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate (PubChem CID 6452029) has the molecular formula C71H138O7 and a molecular weight of 1103.88 g/mol. Its IUPAC name is [2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate.

Molecular Properties

Compound Name[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
PubChem CID6452029
Molecular FormulaC71H138O7
Molecular Weight1103.88 g/mol
Exact Mass1103.04
IUPAC Name[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C71H138O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-68(73)76-65-71(64-72,66-77-69(74)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)67-78-70(75)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h72H,4-67H2,1-3H3
InChIKeyVKOJUMXWQCTCFG-UHFFFAOYSA-N
XLogP23.06
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds67
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.88
LogP ≤ 523.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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
2,2-bis(hydroxymethyl)butyl heptanoate
CID 20545738
1-O-[2,2-bis(butanoyloxymethyl)-3-hydroxypropyl] 9-O-heptanoyl nonanedioate
CID 138401472
[2-(hydroxymethyl)-3-[(Z)-octadec-6-enoyl]oxy-2-[[(Z)-octadec-6-enoyl]oxymethyl]propyl] (Z)-octadec-6-enoate
CID 144792347
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate
CID 87881356
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate
CID 165179854

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate?
The IUPAC name of [2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate (CID 6452029) is [2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate.
What is the SMILES notation for [2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate?
The canonical SMILES for [2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate?
The InChIKey is VKOJUMXWQCTCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H138O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-68(73)76-65-71(64-72,66-77-69(74)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)67-78-70(75)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h72H,4-67H2,1-3H3.
What are the key properties of [2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate?
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate has a molecular weight of 1103.88 g/mol, XLogP of 23.06, 67 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate is sourced from PubChem (CID 6452029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).