16-butanoyl-17-hydroxy-18-pentadecyltritriacontane-15,16,17-tricarboxylic acid

C55H104O8 — CID 88541051

IUPAC16-butanoyl-17-hydroxy-18-pentadecyltritriacontane-15,16,17-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)(C(=O)O)C(O)(C(=O)O)C(CCCCCCCCCCCCCCC)(C(=O)O)C(=O)CCC
InChIInChI=1S/C55H104O8/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-46-53(50(57)58,47-43-40-37-34-31-28-25-22-19-16-13-10-6-2)55(63,52(61)62)54(51(59)60,49(56)45-8-4)48-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h63H,5-48H2,1-4H3,(H,57,58)(H,59,60)(H,61,62)
InChIKeyCTWNLUUENRZBTP-UHFFFAOYSA-N
MW893.43 g/mol
LogP16.76
Rot. Bonds50

About 16-butanoyl-17-hydroxy-18-pentadecyltritriacontane-15,16,17-tricarboxylic acid

16-butanoyl-17-hydroxy-18-pentadecyltritriacontane-15,16,17-tricarboxylic acid (PubChem CID 88541051) has the molecular formula C55H104O8 and a molecular weight of 893.43 g/mol. Its IUPAC name is 16-butanoyl-17-hydroxy-18-pentadecyltritriacontane-15,16,17-tricarboxylic acid.

Molecular Properties

Compound Name16-butanoyl-17-hydroxy-18-pentadecyltritriacontane-15,16,17-tricarboxylic acid
PubChem CID88541051
Molecular FormulaC55H104O8
Molecular Weight893.43 g/mol
Exact Mass892.77
IUPAC Name16-butanoyl-17-hydroxy-18-pentadecyltritriacontane-15,16,17-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)(C(=O)O)C(O)(C(=O)O)C(CCCCCCCCCCCCCCC)(C(=O)O)C(=O)CCC
InChIInChI=1S/C55H104O8/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-46-53(50(57)58,47-43-40-37-34-31-28-25-22-19-16-13-10-6-2)55(63,52(61)62)54(51(59)60,49(56)45-8-4)48-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h63H,5-48H2,1-4H3,(H,57,58)(H,59,60)(H,61,62)
InChIKeyCTWNLUUENRZBTP-UHFFFAOYSA-N
XLogP16.76
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds50
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.43
LogP ≤ 516.76
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 88541389
23-acetyl-25-docosyl-24-hydroxyheptatetracontane-22,23,24-tricarboxylic acid
CID 88540815
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2-hydroxy-2-pentyloctanoic acid
CID 18462834
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 16-butanoyl-17-hydroxy-18-pentadecyltritriacontane-15,16,17-tricarboxylic acid?
The IUPAC name of 16-butanoyl-17-hydroxy-18-pentadecyltritriacontane-15,16,17-tricarboxylic acid (CID 88541051) is 16-butanoyl-17-hydroxy-18-pentadecyltritriacontane-15,16,17-tricarboxylic acid.
What is the SMILES notation for 16-butanoyl-17-hydroxy-18-pentadecyltritriacontane-15,16,17-tricarboxylic acid?
The canonical SMILES for 16-butanoyl-17-hydroxy-18-pentadecyltritriacontane-15,16,17-tricarboxylic acid is CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)(C(=O)O)C(O)(C(=O)O)C(CCCCCCCCCCCCCCC)(C(=O)O)C(=O)CCC.
What is the InChIKey of 16-butanoyl-17-hydroxy-18-pentadecyltritriacontane-15,16,17-tricarboxylic acid?
The InChIKey is CTWNLUUENRZBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H104O8/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-46-53(50(57)58,47-43-40-37-34-31-28-25-22-19-16-13-10-6-2)55(63,52(61)62)54(51(59)60,49(56)45-8-4)48-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h63H,5-48H2,1-4H3,(H,57,58)(H,59,60)(H,61,62).
What are the key properties of 16-butanoyl-17-hydroxy-18-pentadecyltritriacontane-15,16,17-tricarboxylic acid?
16-butanoyl-17-hydroxy-18-pentadecyltritriacontane-15,16,17-tricarboxylic acid has a molecular weight of 893.43 g/mol, XLogP of 16.76, 50 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-butanoyl-17-hydroxy-18-pentadecyltritriacontane-15,16,17-tricarboxylic acid is sourced from PubChem (CID 88541051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).