3-hydroxy-46-methoxy-2-tetracosylheptatetracontanoic acid

C72H144O4 — CID 171118956

IUPAC3-hydroxy-46-methoxy-2-tetracosylheptatetracontanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)OC
InChIInChI=1S/C72H144O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-37-40-43-46-49-52-55-58-61-64-67-70(72(74)75)71(73)68-65-62-59-56-53-50-47-44-41-38-35-33-31-29-27-25-23-21-19-17-16-18-20-22-24-26-28-30-32-34-36-39-42-45-48-51-54-57-60-63-66-69(2)76-3/h69-71,73H,4-68H2,1-3H3,(H,74,75)
InChIKeyQBJXERZZFOYAJV-UHFFFAOYSA-N
MW1073.94 g/mol
LogP25.46
Rot. Bonds69

About 3-hydroxy-46-methoxy-2-tetracosylheptatetracontanoic acid

3-hydroxy-46-methoxy-2-tetracosylheptatetracontanoic acid (PubChem CID 171118956) has the molecular formula C72H144O4 and a molecular weight of 1073.94 g/mol. Its IUPAC name is 3-hydroxy-46-methoxy-2-tetracosylheptatetracontanoic acid.

Molecular Properties

Compound Name3-hydroxy-46-methoxy-2-tetracosylheptatetracontanoic acid
PubChem CID171118956
Molecular FormulaC72H144O4
Molecular Weight1073.94 g/mol
Exact Mass1073.11
IUPAC Name3-hydroxy-46-methoxy-2-tetracosylheptatetracontanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)OC
InChIInChI=1S/C72H144O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-37-40-43-46-49-52-55-58-61-64-67-70(72(74)75)71(73)68-65-62-59-56-53-50-47-44-41-38-35-33-31-29-27-25-23-21-19-17-16-18-20-22-24-26-28-30-32-34-36-39-42-45-48-51-54-57-60-63-66-69(2)76-3/h69-71,73H,4-68H2,1-3H3,(H,74,75)
InChIKeyQBJXERZZFOYAJV-UHFFFAOYSA-N
XLogP25.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds69
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.94
LogP ≤ 525.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-hydroxy-46-methoxy-2-tetracosylheptatetracontanoic acid?
The IUPAC name of 3-hydroxy-46-methoxy-2-tetracosylheptatetracontanoic acid (CID 171118956) is 3-hydroxy-46-methoxy-2-tetracosylheptatetracontanoic acid.
What is the SMILES notation for 3-hydroxy-46-methoxy-2-tetracosylheptatetracontanoic acid?
The canonical SMILES for 3-hydroxy-46-methoxy-2-tetracosylheptatetracontanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)OC.
What is the InChIKey of 3-hydroxy-46-methoxy-2-tetracosylheptatetracontanoic acid?
The InChIKey is QBJXERZZFOYAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H144O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-37-40-43-46-49-52-55-58-61-64-67-70(72(74)75)71(73)68-65-62-59-56-53-50-47-44-41-38-35-33-31-29-27-25-23-21-19-17-16-18-20-22-24-26-28-30-32-34-36-39-42-45-48-51-54-57-60-63-66-69(2)76-3/h69-71,73H,4-68H2,1-3H3,(H,74,75).
What are the key properties of 3-hydroxy-46-methoxy-2-tetracosylheptatetracontanoic acid?
3-hydroxy-46-methoxy-2-tetracosylheptatetracontanoic acid has a molecular weight of 1073.94 g/mol, XLogP of 25.46, 69 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-46-methoxy-2-tetracosylheptatetracontanoic acid is sourced from PubChem (CID 171118956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).