[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate

C89H172O8 — CID 87609533

IUPAC[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C89H172O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-85(90)94-81-89(82-95-86(91)78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,83-96-87(92)79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)84-97-88(93)80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-84H2,1-4H3
InChIKeyZPDLNOVYDNFCTR-UHFFFAOYSA-N
MW1370.35 g/mol
LogP29.87
Rot. Bonds84

About [3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate

[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate (PubChem CID 87609533) has the molecular formula C89H172O8 and a molecular weight of 1370.35 g/mol. Its IUPAC name is [3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate.

Molecular Properties

Compound Name[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
PubChem CID87609533
Molecular FormulaC89H172O8
Molecular Weight1370.35 g/mol
Exact Mass1369.31
IUPAC Name[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C89H172O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-85(90)94-81-89(82-95-86(91)78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,83-96-87(92)79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)84-97-88(93)80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-84H2,1-4H3
InChIKeyZPDLNOVYDNFCTR-UHFFFAOYSA-N
XLogP29.87
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds84
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001370.35
LogP ≤ 529.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-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
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
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate
CID 22565007
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835

Frequently Asked Questions

What is the IUPAC name of [3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate?
The IUPAC name of [3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate (CID 87609533) is [3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate.
What is the SMILES notation for [3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate?
The canonical SMILES for [3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate?
The InChIKey is ZPDLNOVYDNFCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H172O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-85(90)94-81-89(82-95-86(91)78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,83-96-87(92)79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)84-97-88(93)80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-84H2,1-4H3.
What are the key properties of [3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate?
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate has a molecular weight of 1370.35 g/mol, XLogP of 29.87, 84 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate is sourced from PubChem (CID 87609533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).