3-hydroxy-5-octadecoxy-3-octadecoxycarbonyl-5-oxopentanoic acid

C42H80O7 — CID 11643318

IUPAC3-hydroxy-5-octadecoxy-3-octadecoxycarbonyl-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H80O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-40(45)38-42(47,37-39(43)44)41(46)49-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47H,3-38H2,1-2H3,(H,43,44)
InChIKeyPGGUBOZIFQYBOV-UHFFFAOYSA-N
MW697.09 g/mol
LogP12.19
Rot. Bonds39

About 3-hydroxy-5-octadecoxy-3-octadecoxycarbonyl-5-oxopentanoic acid

3-hydroxy-5-octadecoxy-3-octadecoxycarbonyl-5-oxopentanoic acid (PubChem CID 11643318) has the molecular formula C42H80O7 and a molecular weight of 697.09 g/mol. Its IUPAC name is 3-hydroxy-5-octadecoxy-3-octadecoxycarbonyl-5-oxopentanoic acid.

Molecular Properties

Compound Name3-hydroxy-5-octadecoxy-3-octadecoxycarbonyl-5-oxopentanoic acid
PubChem CID11643318
Molecular FormulaC42H80O7
Molecular Weight697.09 g/mol
Exact Mass696.59
IUPAC Name3-hydroxy-5-octadecoxy-3-octadecoxycarbonyl-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H80O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-40(45)38-42(47,37-39(43)44)41(46)49-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47H,3-38H2,1-2H3,(H,43,44)
InChIKeyPGGUBOZIFQYBOV-UHFFFAOYSA-N
XLogP12.19
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.09
LogP ≤ 512.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-5-octadecoxy-3-octadecoxycarbonyl-5-oxopentanoic acid?
The IUPAC name of 3-hydroxy-5-octadecoxy-3-octadecoxycarbonyl-5-oxopentanoic acid (CID 11643318) is 3-hydroxy-5-octadecoxy-3-octadecoxycarbonyl-5-oxopentanoic acid.
What is the SMILES notation for 3-hydroxy-5-octadecoxy-3-octadecoxycarbonyl-5-oxopentanoic acid?
The canonical SMILES for 3-hydroxy-5-octadecoxy-3-octadecoxycarbonyl-5-oxopentanoic acid is CCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-hydroxy-5-octadecoxy-3-octadecoxycarbonyl-5-oxopentanoic acid?
The InChIKey is PGGUBOZIFQYBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-40(45)38-42(47,37-39(43)44)41(46)49-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47H,3-38H2,1-2H3,(H,43,44).
What are the key properties of 3-hydroxy-5-octadecoxy-3-octadecoxycarbonyl-5-oxopentanoic acid?
3-hydroxy-5-octadecoxy-3-octadecoxycarbonyl-5-oxopentanoic acid has a molecular weight of 697.09 g/mol, XLogP of 12.19, 39 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-octadecoxy-3-octadecoxycarbonyl-5-oxopentanoic acid is sourced from PubChem (CID 11643318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).