23-acetyl-25-docosyl-24-hydroxyheptatetracontane-22,23,24-tricarboxylic acid

C74H142O8 — CID 88540815

IUPAC23-acetyl-25-docosyl-24-hydroxyheptatetracontane-22,23,24-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)(C(=O)O)C(O)(C(=O)O)C(CCCCCCCCCCCCCCCCCCCCCC)(C(C)=O)C(=O)O
InChIInChI=1S/C74H142O8/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56-59-62-65-72(69(76)77,66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)74(82,71(80)81)73(68(4)75,70(78)79)67-64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h82H,5-67H2,1-4H3,(H,76,77)(H,78,79)(H,80,81)
InChIKeyFMWHWYHCHGSBDW-UHFFFAOYSA-N
MW1159.94 g/mol
LogP24.17
Rot. Bonds69

About 23-acetyl-25-docosyl-24-hydroxyheptatetracontane-22,23,24-tricarboxylic acid

23-acetyl-25-docosyl-24-hydroxyheptatetracontane-22,23,24-tricarboxylic acid (PubChem CID 88540815) has the molecular formula C74H142O8 and a molecular weight of 1159.94 g/mol. Its IUPAC name is 23-acetyl-25-docosyl-24-hydroxyheptatetracontane-22,23,24-tricarboxylic acid.

Molecular Properties

Compound Name23-acetyl-25-docosyl-24-hydroxyheptatetracontane-22,23,24-tricarboxylic acid
PubChem CID88540815
Molecular FormulaC74H142O8
Molecular Weight1159.94 g/mol
Exact Mass1159.07
IUPAC Name23-acetyl-25-docosyl-24-hydroxyheptatetracontane-22,23,24-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)(C(=O)O)C(O)(C(=O)O)C(CCCCCCCCCCCCCCCCCCCCCC)(C(C)=O)C(=O)O
InChIInChI=1S/C74H142O8/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56-59-62-65-72(69(76)77,66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)74(82,71(80)81)73(68(4)75,70(78)79)67-64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h82H,5-67H2,1-4H3,(H,76,77)(H,78,79)(H,80,81)
InChIKeyFMWHWYHCHGSBDW-UHFFFAOYSA-N
XLogP24.17
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds69
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001159.94
LogP ≤ 524.17
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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(2R)-2-dodecyl-2-hydroxytricosanoic acid
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2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid
CID 87241383
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2-hydroxy-2-pentylheptanoic acid
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(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
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CID 90043228

Frequently Asked Questions

What is the IUPAC name of 23-acetyl-25-docosyl-24-hydroxyheptatetracontane-22,23,24-tricarboxylic acid?
The IUPAC name of 23-acetyl-25-docosyl-24-hydroxyheptatetracontane-22,23,24-tricarboxylic acid (CID 88540815) is 23-acetyl-25-docosyl-24-hydroxyheptatetracontane-22,23,24-tricarboxylic acid.
What is the SMILES notation for 23-acetyl-25-docosyl-24-hydroxyheptatetracontane-22,23,24-tricarboxylic acid?
The canonical SMILES for 23-acetyl-25-docosyl-24-hydroxyheptatetracontane-22,23,24-tricarboxylic acid is CCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)(C(=O)O)C(O)(C(=O)O)C(CCCCCCCCCCCCCCCCCCCCCC)(C(C)=O)C(=O)O.
What is the InChIKey of 23-acetyl-25-docosyl-24-hydroxyheptatetracontane-22,23,24-tricarboxylic acid?
The InChIKey is FMWHWYHCHGSBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H142O8/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56-59-62-65-72(69(76)77,66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)74(82,71(80)81)73(68(4)75,70(78)79)67-64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h82H,5-67H2,1-4H3,(H,76,77)(H,78,79)(H,80,81).
What are the key properties of 23-acetyl-25-docosyl-24-hydroxyheptatetracontane-22,23,24-tricarboxylic acid?
23-acetyl-25-docosyl-24-hydroxyheptatetracontane-22,23,24-tricarboxylic acid has a molecular weight of 1159.94 g/mol, XLogP of 24.17, 69 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 23-acetyl-25-docosyl-24-hydroxyheptatetracontane-22,23,24-tricarboxylic acid is sourced from PubChem (CID 88540815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).