2,2-bis(9-acetyloxyoctadecanoyloxymethyl)butyl 9-acetyloxyoctadecanoate

C66H122O12 — CID 166582209

IUPAC2,2-bis(9-acetyloxyoctadecanoyloxymethyl)butyl 9-acetyloxyoctadecanoate
SMILESCCCCCCCCCC(CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCC(CCCCCCCCC)OC(C)=O)COC(=O)CCCCCCCC(CCCCCCCCC)OC(C)=O)OC(C)=O
InChIInChI=1S/C66H122O12/c1-8-12-15-18-21-27-36-45-60(76-57(5)67)48-39-30-24-33-42-51-63(70)73-54-66(11-4,55-74-64(71)52-43-34-25-31-40-49-61(77-58(6)68)46-37-28-22-19-16-13-9-2)56-75-65(72)53-44-35-26-32-41-50-62(78-59(7)69)47-38-29-23-20-17-14-10-3/h60-62H,8-56H2,1-7H3
InChIKeyDFYDFTCZRSYPRB-UHFFFAOYSA-N
MW1107.69 g/mol
LogP18.42
Rot. Bonds58

About 2,2-bis(9-acetyloxyoctadecanoyloxymethyl)butyl 9-acetyloxyoctadecanoate

2,2-bis(9-acetyloxyoctadecanoyloxymethyl)butyl 9-acetyloxyoctadecanoate (PubChem CID 166582209) has the molecular formula C66H122O12 and a molecular weight of 1107.69 g/mol. Its IUPAC name is 2,2-bis(9-acetyloxyoctadecanoyloxymethyl)butyl 9-acetyloxyoctadecanoate.

Molecular Properties

Compound Name2,2-bis(9-acetyloxyoctadecanoyloxymethyl)butyl 9-acetyloxyoctadecanoate
PubChem CID166582209
Molecular FormulaC66H122O12
Molecular Weight1107.69 g/mol
Exact Mass1106.89
IUPAC Name2,2-bis(9-acetyloxyoctadecanoyloxymethyl)butyl 9-acetyloxyoctadecanoate
SMILESCCCCCCCCCC(CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCC(CCCCCCCCC)OC(C)=O)COC(=O)CCCCCCCC(CCCCCCCCC)OC(C)=O)OC(C)=O
InChIInChI=1S/C66H122O12/c1-8-12-15-18-21-27-36-45-60(76-57(5)67)48-39-30-24-33-42-51-63(70)73-54-66(11-4,55-74-64(71)52-43-34-25-31-40-49-61(77-58(6)68)46-37-28-22-19-16-13-9-2)56-75-65(72)53-44-35-26-32-41-50-62(78-59(7)69)47-38-29-23-20-17-14-10-3/h60-62H,8-56H2,1-7H3
InChIKeyDFYDFTCZRSYPRB-UHFFFAOYSA-N
XLogP18.42
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds58
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.69
LogP ≤ 518.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

2,2-bis(9-butanoyloxyoctadecanoyloxymethyl)butyl 9-butanoyloxyoctadecanoate
CID 166582263
1-O-[2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)-3-(9-undecanoyloxyoctadecanoyloxy)propyl] 12-O-[3-(9-dodecanoyloxyoctadecanoyloxy)-2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)propyl] dodecanedioate
CID 166582147
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-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate
CID 166581991
3-(10-acetyloxyhexadecanoyloxy)propyl 14-acetyloxyicosanoate
CID 166582210
9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
CID 166582077
ethyl (5R)-5-acetyloxyundecanoate
CID 11173329
2,2-bis(hydroxymethyl)butyl heptanoate
CID 20545738
methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
CID 159123511
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(9-acetyloxyoctadecanoyloxymethyl)butyl 9-acetyloxyoctadecanoate?
The IUPAC name of 2,2-bis(9-acetyloxyoctadecanoyloxymethyl)butyl 9-acetyloxyoctadecanoate (CID 166582209) is 2,2-bis(9-acetyloxyoctadecanoyloxymethyl)butyl 9-acetyloxyoctadecanoate.
What is the SMILES notation for 2,2-bis(9-acetyloxyoctadecanoyloxymethyl)butyl 9-acetyloxyoctadecanoate?
The canonical SMILES for 2,2-bis(9-acetyloxyoctadecanoyloxymethyl)butyl 9-acetyloxyoctadecanoate is CCCCCCCCCC(CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCC(CCCCCCCCC)OC(C)=O)COC(=O)CCCCCCCC(CCCCCCCCC)OC(C)=O)OC(C)=O.
What is the InChIKey of 2,2-bis(9-acetyloxyoctadecanoyloxymethyl)butyl 9-acetyloxyoctadecanoate?
The InChIKey is DFYDFTCZRSYPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H122O12/c1-8-12-15-18-21-27-36-45-60(76-57(5)67)48-39-30-24-33-42-51-63(70)73-54-66(11-4,55-74-64(71)52-43-34-25-31-40-49-61(77-58(6)68)46-37-28-22-19-16-13-9-2)56-75-65(72)53-44-35-26-32-41-50-62(78-59(7)69)47-38-29-23-20-17-14-10-3/h60-62H,8-56H2,1-7H3.
What are the key properties of 2,2-bis(9-acetyloxyoctadecanoyloxymethyl)butyl 9-acetyloxyoctadecanoate?
2,2-bis(9-acetyloxyoctadecanoyloxymethyl)butyl 9-acetyloxyoctadecanoate has a molecular weight of 1107.69 g/mol, XLogP of 18.42, 58 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(9-acetyloxyoctadecanoyloxymethyl)butyl 9-acetyloxyoctadecanoate is sourced from PubChem (CID 166582209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).