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

C73H146O4 — CID 138454195

IUPAC3-hydroxy-2-icosyl-32-methoxy-33-methylhenpentacontanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C73H146O4/c1-5-7-9-11-13-15-17-19-21-23-34-38-42-46-50-54-58-62-66-70(73(75)76)71(74)67-63-59-55-51-47-43-39-35-32-30-28-26-24-25-27-29-31-33-36-40-44-48-52-56-60-64-68-72(77-4)69(3)65-61-57-53-49-45-41-37-22-20-18-16-14-12-10-8-6-2/h69-72,74H,5-68H2,1-4H3,(H,75,76)
InChIKeyMJRVUYFCLHEIAV-UHFFFAOYSA-N
MW1087.97 g/mol
LogP25.71
Rot. Bonds69

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

3-hydroxy-2-icosyl-32-methoxy-33-methylhenpentacontanoic acid (PubChem CID 138454195) has the molecular formula C73H146O4 and a molecular weight of 1087.97 g/mol. Its IUPAC name is 3-hydroxy-2-icosyl-32-methoxy-33-methylhenpentacontanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-icosyl-32-methoxy-33-methylhenpentacontanoic acid
PubChem CID138454195
Molecular FormulaC73H146O4
Molecular Weight1087.97 g/mol
Exact Mass1087.12
IUPAC Name3-hydroxy-2-icosyl-32-methoxy-33-methylhenpentacontanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C73H146O4/c1-5-7-9-11-13-15-17-19-21-23-34-38-42-46-50-54-58-62-66-70(73(75)76)71(74)67-63-59-55-51-47-43-39-35-32-30-28-26-24-25-27-29-31-33-36-40-44-48-52-56-60-64-68-72(77-4)69(3)65-61-57-53-49-45-41-37-22-20-18-16-14-12-10-8-6-2/h69-72,74H,5-68H2,1-4H3,(H,75,76)
InChIKeyMJRVUYFCLHEIAV-UHFFFAOYSA-N
XLogP25.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds69
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.97
LogP ≤ 525.71
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-methylhenpentacontanoic acid?
The IUPAC name of 3-hydroxy-2-icosyl-32-methoxy-33-methylhenpentacontanoic acid (CID 138454195) is 3-hydroxy-2-icosyl-32-methoxy-33-methylhenpentacontanoic acid.
What is the SMILES notation for 3-hydroxy-2-icosyl-32-methoxy-33-methylhenpentacontanoic acid?
The canonical SMILES for 3-hydroxy-2-icosyl-32-methoxy-33-methylhenpentacontanoic acid is CCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-hydroxy-2-icosyl-32-methoxy-33-methylhenpentacontanoic acid?
The InChIKey is MJRVUYFCLHEIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H146O4/c1-5-7-9-11-13-15-17-19-21-23-34-38-42-46-50-54-58-62-66-70(73(75)76)71(74)67-63-59-55-51-47-43-39-35-32-30-28-26-24-25-27-29-31-33-36-40-44-48-52-56-60-64-68-72(77-4)69(3)65-61-57-53-49-45-41-37-22-20-18-16-14-12-10-8-6-2/h69-72,74H,5-68H2,1-4H3,(H,75,76).
What are the key properties of 3-hydroxy-2-icosyl-32-methoxy-33-methylhenpentacontanoic acid?
3-hydroxy-2-icosyl-32-methoxy-33-methylhenpentacontanoic acid has a molecular weight of 1087.97 g/mol, XLogP of 25.71, 69 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-methylhenpentacontanoic acid is sourced from PubChem (CID 138454195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).