3-hydroxy-2-icosyl-32-methoxy-33-methylnonatetracontanoic acid

C71H142O4 — CID 138454194

IUPAC3-hydroxy-2-icosyl-32-methoxy-33-methylnonatetracontanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C71H142O4/c1-5-7-9-11-13-15-17-19-21-22-33-36-40-44-48-52-56-60-64-68(71(73)74)69(72)65-61-57-53-49-45-41-37-34-31-29-27-25-23-24-26-28-30-32-35-38-42-46-50-54-58-62-66-70(75-4)67(3)63-59-55-51-47-43-39-20-18-16-14-12-10-8-6-2/h67-70,72H,5-66H2,1-4H3,(H,73,74)
InChIKeyYDFAPGXSEXMEDL-UHFFFAOYSA-N
MW1059.91 g/mol
LogP24.93
Rot. Bonds67

About 3-hydroxy-2-icosyl-32-methoxy-33-methylnonatetracontanoic acid

3-hydroxy-2-icosyl-32-methoxy-33-methylnonatetracontanoic acid (PubChem CID 138454194) has the molecular formula C71H142O4 and a molecular weight of 1059.91 g/mol. Its IUPAC name is 3-hydroxy-2-icosyl-32-methoxy-33-methylnonatetracontanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-icosyl-32-methoxy-33-methylnonatetracontanoic acid
PubChem CID138454194
Molecular FormulaC71H142O4
Molecular Weight1059.91 g/mol
Exact Mass1059.09
IUPAC Name3-hydroxy-2-icosyl-32-methoxy-33-methylnonatetracontanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C71H142O4/c1-5-7-9-11-13-15-17-19-21-22-33-36-40-44-48-52-56-60-64-68(71(73)74)69(72)65-61-57-53-49-45-41-37-34-31-29-27-25-23-24-26-28-30-32-35-38-42-46-50-54-58-62-66-70(75-4)67(3)63-59-55-51-47-43-39-20-18-16-14-12-10-8-6-2/h67-70,72H,5-66H2,1-4H3,(H,73,74)
InChIKeyYDFAPGXSEXMEDL-UHFFFAOYSA-N
XLogP24.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds67
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.91
LogP ≤ 524.93
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-2-icosyl-32-methoxy-33-methylnonatetracontanoic acid?
The IUPAC name of 3-hydroxy-2-icosyl-32-methoxy-33-methylnonatetracontanoic acid (CID 138454194) is 3-hydroxy-2-icosyl-32-methoxy-33-methylnonatetracontanoic acid.
What is the SMILES notation for 3-hydroxy-2-icosyl-32-methoxy-33-methylnonatetracontanoic acid?
The canonical SMILES for 3-hydroxy-2-icosyl-32-methoxy-33-methylnonatetracontanoic acid is CCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCC.
What is the InChIKey of 3-hydroxy-2-icosyl-32-methoxy-33-methylnonatetracontanoic acid?
The InChIKey is YDFAPGXSEXMEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H142O4/c1-5-7-9-11-13-15-17-19-21-22-33-36-40-44-48-52-56-60-64-68(71(73)74)69(72)65-61-57-53-49-45-41-37-34-31-29-27-25-23-24-26-28-30-32-35-38-42-46-50-54-58-62-66-70(75-4)67(3)63-59-55-51-47-43-39-20-18-16-14-12-10-8-6-2/h67-70,72H,5-66H2,1-4H3,(H,73,74).
What are the key properties of 3-hydroxy-2-icosyl-32-methoxy-33-methylnonatetracontanoic acid?
3-hydroxy-2-icosyl-32-methoxy-33-methylnonatetracontanoic acid has a molecular weight of 1059.91 g/mol, XLogP of 24.93, 67 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-icosyl-32-methoxy-33-methylnonatetracontanoic acid is sourced from PubChem (CID 138454194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).