[18-(2-decyltetradecanoyloxy)-9,10-dioctyloctadecyl] 2-decyltetradecanoate

C82H162O4 — CID 139032918

IUPAC[18-(2-decyltetradecanoyloxy)-9,10-dioctyloctadecyl] 2-decyltetradecanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)C(=O)OCCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCOC(=O)C(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C82H162O4/c1-7-13-19-25-31-35-37-41-53-63-73-79(71-61-51-39-33-27-21-15-9-3)81(83)85-75-65-55-45-43-49-59-69-77(67-57-47-29-23-17-11-5)78(68-58-48-30-24-18-12-6)70-60-50-44-46-56-66-76-86-82(84)80(72-62-52-40-34-28-22-16-10-4)74-64-54-42-38-36-32-26-20-14-8-2/h77-80H,7-76H2,1-6H3
InChIKeyAOLPYRKCAIPWSW-UHFFFAOYSA-N
MW1212.19 g/mol
LogP29.18
Rot. Bonds75

About [18-(2-decyltetradecanoyloxy)-9,10-dioctyloctadecyl] 2-decyltetradecanoate

[18-(2-decyltetradecanoyloxy)-9,10-dioctyloctadecyl] 2-decyltetradecanoate (PubChem CID 139032918) has the molecular formula C82H162O4 and a molecular weight of 1212.19 g/mol. Its IUPAC name is [18-(2-decyltetradecanoyloxy)-9,10-dioctyloctadecyl] 2-decyltetradecanoate.

Molecular Properties

Compound Name[18-(2-decyltetradecanoyloxy)-9,10-dioctyloctadecyl] 2-decyltetradecanoate
PubChem CID139032918
Molecular FormulaC82H162O4
Molecular Weight1212.19 g/mol
Exact Mass1211.25
IUPAC Name[18-(2-decyltetradecanoyloxy)-9,10-dioctyloctadecyl] 2-decyltetradecanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)C(=O)OCCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCOC(=O)C(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C82H162O4/c1-7-13-19-25-31-35-37-41-53-63-73-79(71-61-51-39-33-27-21-15-9-3)81(83)85-75-65-55-45-43-49-59-69-77(67-57-47-29-23-17-11-5)78(68-58-48-30-24-18-12-6)70-60-50-44-46-56-66-76-86-82(84)80(72-62-52-40-34-28-22-16-10-4)74-64-54-42-38-36-32-26-20-14-8-2/h77-80H,7-76H2,1-6H3
InChIKeyAOLPYRKCAIPWSW-UHFFFAOYSA-N
XLogP29.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds75
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001212.19
LogP ≤ 529.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [18-(2-decyltetradecanoyloxy)-9,10-dioctyloctadecyl] 2-decyltetradecanoate?
The IUPAC name of [18-(2-decyltetradecanoyloxy)-9,10-dioctyloctadecyl] 2-decyltetradecanoate (CID 139032918) is [18-(2-decyltetradecanoyloxy)-9,10-dioctyloctadecyl] 2-decyltetradecanoate.
What is the SMILES notation for [18-(2-decyltetradecanoyloxy)-9,10-dioctyloctadecyl] 2-decyltetradecanoate?
The canonical SMILES for [18-(2-decyltetradecanoyloxy)-9,10-dioctyloctadecyl] 2-decyltetradecanoate is CCCCCCCCCCCCC(CCCCCCCCCC)C(=O)OCCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCOC(=O)C(CCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of [18-(2-decyltetradecanoyloxy)-9,10-dioctyloctadecyl] 2-decyltetradecanoate?
The InChIKey is AOLPYRKCAIPWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H162O4/c1-7-13-19-25-31-35-37-41-53-63-73-79(71-61-51-39-33-27-21-15-9-3)81(83)85-75-65-55-45-43-49-59-69-77(67-57-47-29-23-17-11-5)78(68-58-48-30-24-18-12-6)70-60-50-44-46-56-66-76-86-82(84)80(72-62-52-40-34-28-22-16-10-4)74-64-54-42-38-36-32-26-20-14-8-2/h77-80H,7-76H2,1-6H3.
What are the key properties of [18-(2-decyltetradecanoyloxy)-9,10-dioctyloctadecyl] 2-decyltetradecanoate?
[18-(2-decyltetradecanoyloxy)-9,10-dioctyloctadecyl] 2-decyltetradecanoate has a molecular weight of 1212.19 g/mol, XLogP of 29.18, 75 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [18-(2-decyltetradecanoyloxy)-9,10-dioctyloctadecyl] 2-decyltetradecanoate is sourced from PubChem (CID 139032918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).