bis(17-pentyltritriacontan-17-yl) hexanedioate

C82H162O4 — CID 90428517

IUPACbis(17-pentyltritriacontan-17-yl) hexanedioate
SMILESCCCCCCCCCCCCCCCCC(CCCCC)(CCCCCCCCCCCCCCCC)OC(=O)CCCCC(=O)OC(CCCCC)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C82H162O4/c1-7-13-19-23-27-31-35-39-43-47-51-55-59-67-75-81(73-65-17-11-5,76-68-60-56-52-48-44-40-36-32-28-24-20-14-8-2)85-79(83)71-63-64-72-80(84)86-82(74-66-18-12-6,77-69-61-57-53-49-45-41-37-33-29-25-21-15-9-3)78-70-62-58-54-50-46-42-38-34-30-26-22-16-10-4/h7-78H2,1-6H3
InChIKeyNVSSUCIZEPTPJV-UHFFFAOYSA-N
MW1212.19 g/mol
LogP29.76
Rot. Bonds75

About bis(17-pentyltritriacontan-17-yl) hexanedioate

bis(17-pentyltritriacontan-17-yl) hexanedioate (PubChem CID 90428517) has the molecular formula C82H162O4 and a molecular weight of 1212.19 g/mol. Its IUPAC name is bis(17-pentyltritriacontan-17-yl) hexanedioate.

Molecular Properties

Compound Namebis(17-pentyltritriacontan-17-yl) hexanedioate
PubChem CID90428517
Molecular FormulaC82H162O4
Molecular Weight1212.19 g/mol
Exact Mass1211.25
IUPAC Namebis(17-pentyltritriacontan-17-yl) hexanedioate
SMILESCCCCCCCCCCCCCCCCC(CCCCC)(CCCCCCCCCCCCCCCC)OC(=O)CCCCC(=O)OC(CCCCC)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C82H162O4/c1-7-13-19-23-27-31-35-39-43-47-51-55-59-67-75-81(73-65-17-11-5,76-68-60-56-52-48-44-40-36-32-28-24-20-14-8-2)85-79(83)71-63-64-72-80(84)86-82(74-66-18-12-6,77-69-61-57-53-49-45-41-37-33-29-25-21-15-9-3)78-70-62-58-54-50-46-42-38-34-30-26-22-16-10-4/h7-78H2,1-6H3
InChIKeyNVSSUCIZEPTPJV-UHFFFAOYSA-N
XLogP29.76
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 ≤ 529.76
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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Related Compounds

6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
CID 150932569
3-ethyloctan-3-yl hexadecanoate
CID 141194185
10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid
CID 53447036
(6-ethyl-22-methyltricosan-6-yl) dodecanoate
CID 87847319
18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
[2-decanoyloxy-2-(decanoyloxymethyl)hexyl] decanoate
CID 11342502
3-ethyloctan-3-yl butanoate
CID 154020166
9-methylnonadecan-9-yl octadecanoate
CID 87086259
5-decanoyloxytridecan-5-yl decanoate
CID 141172184
(1-nonanoyloxy-1-octanoyloxy-12-oxo-12-undecanoylperoxydodecyl) decanoate
CID 141081907
3-(aminomethyl)pentan-3-yl decanoate
CID 87591371
13-dodecylpentacosan-13-yl acetate
CID 57064481

Frequently Asked Questions

What is the IUPAC name of bis(17-pentyltritriacontan-17-yl) hexanedioate?
The IUPAC name of bis(17-pentyltritriacontan-17-yl) hexanedioate (CID 90428517) is bis(17-pentyltritriacontan-17-yl) hexanedioate.
What is the SMILES notation for bis(17-pentyltritriacontan-17-yl) hexanedioate?
The canonical SMILES for bis(17-pentyltritriacontan-17-yl) hexanedioate is CCCCCCCCCCCCCCCCC(CCCCC)(CCCCCCCCCCCCCCCC)OC(=O)CCCCC(=O)OC(CCCCC)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.
What is the InChIKey of bis(17-pentyltritriacontan-17-yl) hexanedioate?
The InChIKey is NVSSUCIZEPTPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H162O4/c1-7-13-19-23-27-31-35-39-43-47-51-55-59-67-75-81(73-65-17-11-5,76-68-60-56-52-48-44-40-36-32-28-24-20-14-8-2)85-79(83)71-63-64-72-80(84)86-82(74-66-18-12-6,77-69-61-57-53-49-45-41-37-33-29-25-21-15-9-3)78-70-62-58-54-50-46-42-38-34-30-26-22-16-10-4/h7-78H2,1-6H3.
What are the key properties of bis(17-pentyltritriacontan-17-yl) hexanedioate?
bis(17-pentyltritriacontan-17-yl) hexanedioate has a molecular weight of 1212.19 g/mol, XLogP of 29.76, 75 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(17-pentyltritriacontan-17-yl) hexanedioate is sourced from PubChem (CID 90428517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).