18-butanoyl-20-heptadecyl-19-hydroxyheptatriacontane-17,18,19-tricarboxylic acid

C61H116O8 — CID 88541389

IUPAC18-butanoyl-20-heptadecyl-19-hydroxyheptatriacontane-17,18,19-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)(C(=O)O)C(O)(C(=O)O)C(CCCCCCCCCCCCCCCCC)(C(=O)O)C(=O)CCC
InChIInChI=1S/C61H116O8/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-52-59(56(63)64,53-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)61(69,58(67)68)60(57(65)66,55(62)51-8-4)54-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h69H,5-54H2,1-4H3,(H,63,64)(H,65,66)(H,67,68)
InChIKeyTZWJHDRSSSVDEL-UHFFFAOYSA-N
MW977.59 g/mol
LogP19.10
Rot. Bonds56

About 18-butanoyl-20-heptadecyl-19-hydroxyheptatriacontane-17,18,19-tricarboxylic acid

18-butanoyl-20-heptadecyl-19-hydroxyheptatriacontane-17,18,19-tricarboxylic acid (PubChem CID 88541389) has the molecular formula C61H116O8 and a molecular weight of 977.59 g/mol. Its IUPAC name is 18-butanoyl-20-heptadecyl-19-hydroxyheptatriacontane-17,18,19-tricarboxylic acid.

Molecular Properties

Compound Name18-butanoyl-20-heptadecyl-19-hydroxyheptatriacontane-17,18,19-tricarboxylic acid
PubChem CID88541389
Molecular FormulaC61H116O8
Molecular Weight977.59 g/mol
Exact Mass976.87
IUPAC Name18-butanoyl-20-heptadecyl-19-hydroxyheptatriacontane-17,18,19-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)(C(=O)O)C(O)(C(=O)O)C(CCCCCCCCCCCCCCCCC)(C(=O)O)C(=O)CCC
InChIInChI=1S/C61H116O8/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-52-59(56(63)64,53-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)61(69,58(67)68)60(57(65)66,55(62)51-8-4)54-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h69H,5-54H2,1-4H3,(H,63,64)(H,65,66)(H,67,68)
InChIKeyTZWJHDRSSSVDEL-UHFFFAOYSA-N
XLogP19.10
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds56
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.59
LogP ≤ 519.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 88541051
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CID 88540815
2-hydroxy-2-pentyloctanoic acid
CID 18462834
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2-hydroxy-2-pentylheptanoic acid
CID 18462857
3-hexanoyl-2-hydroxyheptadecane-1,2,3-tricarboxylic acid
CID 88541516
3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid
CID 87337627
2-tert-butyl-2-decylpropanedioic acid
CID 139411114
17-acetyl-18-hydroxy-2,34-dimethyl-19-(15-methylhexadecyl)pentatriacontane-16,17,18-tricarboxylic acid
CID 154492101
2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid
CID 87241383
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339

Frequently Asked Questions

What is the IUPAC name of 18-butanoyl-20-heptadecyl-19-hydroxyheptatriacontane-17,18,19-tricarboxylic acid?
The IUPAC name of 18-butanoyl-20-heptadecyl-19-hydroxyheptatriacontane-17,18,19-tricarboxylic acid (CID 88541389) is 18-butanoyl-20-heptadecyl-19-hydroxyheptatriacontane-17,18,19-tricarboxylic acid.
What is the SMILES notation for 18-butanoyl-20-heptadecyl-19-hydroxyheptatriacontane-17,18,19-tricarboxylic acid?
The canonical SMILES for 18-butanoyl-20-heptadecyl-19-hydroxyheptatriacontane-17,18,19-tricarboxylic acid is CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)(C(=O)O)C(O)(C(=O)O)C(CCCCCCCCCCCCCCCCC)(C(=O)O)C(=O)CCC.
What is the InChIKey of 18-butanoyl-20-heptadecyl-19-hydroxyheptatriacontane-17,18,19-tricarboxylic acid?
The InChIKey is TZWJHDRSSSVDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H116O8/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-52-59(56(63)64,53-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)61(69,58(67)68)60(57(65)66,55(62)51-8-4)54-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h69H,5-54H2,1-4H3,(H,63,64)(H,65,66)(H,67,68).
What are the key properties of 18-butanoyl-20-heptadecyl-19-hydroxyheptatriacontane-17,18,19-tricarboxylic acid?
18-butanoyl-20-heptadecyl-19-hydroxyheptatriacontane-17,18,19-tricarboxylic acid has a molecular weight of 977.59 g/mol, XLogP of 19.10, 56 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-butanoyl-20-heptadecyl-19-hydroxyheptatriacontane-17,18,19-tricarboxylic acid is sourced from PubChem (CID 88541389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).