28-octadecoxy-28-oxooctacosanoic acid

C46H90O4 — CID 139682748

IUPAC28-octadecoxy-28-oxooctacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C46H90O4/c1-2-3-4-5-6-7-8-9-10-23-26-29-32-35-38-41-44-50-46(49)43-40-37-34-31-28-25-22-20-18-16-14-12-11-13-15-17-19-21-24-27-30-33-36-39-42-45(47)48/h2-44H2,1H3,(H,47,48)
InChIKeyIMTDOZCTYATOAQ-UHFFFAOYSA-N
MW707.22 g/mol
LogP16.02
Rot. Bonds44

About 28-octadecoxy-28-oxooctacosanoic acid

28-octadecoxy-28-oxooctacosanoic acid (PubChem CID 139682748) has the molecular formula C46H90O4 and a molecular weight of 707.22 g/mol. Its IUPAC name is 28-octadecoxy-28-oxooctacosanoic acid.

Molecular Properties

Compound Name28-octadecoxy-28-oxooctacosanoic acid
PubChem CID139682748
Molecular FormulaC46H90O4
Molecular Weight707.22 g/mol
Exact Mass706.68
IUPAC Name28-octadecoxy-28-oxooctacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C46H90O4/c1-2-3-4-5-6-7-8-9-10-23-26-29-32-35-38-41-44-50-46(49)43-40-37-34-31-28-25-22-20-18-16-14-12-11-13-15-17-19-21-24-27-30-33-36-39-42-45(47)48/h2-44H2,1H3,(H,47,48)
InChIKeyIMTDOZCTYATOAQ-UHFFFAOYSA-N
XLogP16.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds44
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.22
LogP ≤ 516.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

17-tetradecanoyloxyheptadecanoic acid
CID 170564356
12-hexadecoxy-12-oxododecanoic acid
CID 174602143
6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid
CID 175973785
9-dodecanoyloxynonanoic acid
CID 57012340
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684
6-octacosoxy-6-oxohexanoic acid
CID 154142951
dodecyl octadecanoate;bis(octadecanoic acid)
CID 175591522
hexadecanoic acid;hexyl decanoate
CID 138523750
14-decoxy-14-oxotetradecanoic acid
CID 87963491

Frequently Asked Questions

What is the IUPAC name of 28-octadecoxy-28-oxooctacosanoic acid?
The IUPAC name of 28-octadecoxy-28-oxooctacosanoic acid (CID 139682748) is 28-octadecoxy-28-oxooctacosanoic acid.
What is the SMILES notation for 28-octadecoxy-28-oxooctacosanoic acid?
The canonical SMILES for 28-octadecoxy-28-oxooctacosanoic acid is CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 28-octadecoxy-28-oxooctacosanoic acid?
The InChIKey is IMTDOZCTYATOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H90O4/c1-2-3-4-5-6-7-8-9-10-23-26-29-32-35-38-41-44-50-46(49)43-40-37-34-31-28-25-22-20-18-16-14-12-11-13-15-17-19-21-24-27-30-33-36-39-42-45(47)48/h2-44H2,1H3,(H,47,48).
What are the key properties of 28-octadecoxy-28-oxooctacosanoic acid?
28-octadecoxy-28-oxooctacosanoic acid has a molecular weight of 707.22 g/mol, XLogP of 16.02, 44 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 28-octadecoxy-28-oxooctacosanoic acid is sourced from PubChem (CID 139682748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).