2,4-dihexadecyl-3,5-dioxodocosanoic acid

C54H104O4 — CID 87909496

IUPAC2,4-dihexadecyl-3,5-dioxodocosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCCC)C(=O)C(CCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C54H104O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52(55)50(47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)53(56)51(54(57)58)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h50-51H,4-49H2,1-3H3,(H,57,58)
InChIKeyXGQDYIGGVJYNEW-UHFFFAOYSA-N
MW817.42 g/mol
LogP18.45
Rot. Bonds50

About 2,4-dihexadecyl-3,5-dioxodocosanoic acid

2,4-dihexadecyl-3,5-dioxodocosanoic acid (PubChem CID 87909496) has the molecular formula C54H104O4 and a molecular weight of 817.42 g/mol. Its IUPAC name is 2,4-dihexadecyl-3,5-dioxodocosanoic acid.

Molecular Properties

Compound Name2,4-dihexadecyl-3,5-dioxodocosanoic acid
PubChem CID87909496
Molecular FormulaC54H104O4
Molecular Weight817.42 g/mol
Exact Mass816.79
IUPAC Name2,4-dihexadecyl-3,5-dioxodocosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCCC)C(=O)C(CCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C54H104O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52(55)50(47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)53(56)51(54(57)58)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h50-51H,4-49H2,1-3H3,(H,57,58)
InChIKeyXGQDYIGGVJYNEW-UHFFFAOYSA-N
XLogP18.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds50
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.42
LogP ≤ 518.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-octanoylhexadecanoic acid
CID 159011592
13-pentadecylheptacosane-12,14-dione
CID 141100144
2-dodecyl-18-methyl-3-oxononadecanoic acid
CID 141083488
17-butyltritriacontane-16,18-dione
CID 173360243
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
2-ethyl-3-oxoicosanoic acid
CID 57213641
2-(5-methylhexanoyl)undecanoic acid
CID 174761458
2-octylpropanedioic acid
CID 12972
2-nonacosylpropanedioic acid
CID 19851286

Frequently Asked Questions

What is the IUPAC name of 2,4-dihexadecyl-3,5-dioxodocosanoic acid?
The IUPAC name of 2,4-dihexadecyl-3,5-dioxodocosanoic acid (CID 87909496) is 2,4-dihexadecyl-3,5-dioxodocosanoic acid.
What is the SMILES notation for 2,4-dihexadecyl-3,5-dioxodocosanoic acid?
The canonical SMILES for 2,4-dihexadecyl-3,5-dioxodocosanoic acid is CCCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCCC)C(=O)C(CCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2,4-dihexadecyl-3,5-dioxodocosanoic acid?
The InChIKey is XGQDYIGGVJYNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H104O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52(55)50(47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)53(56)51(54(57)58)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h50-51H,4-49H2,1-3H3,(H,57,58).
What are the key properties of 2,4-dihexadecyl-3,5-dioxodocosanoic acid?
2,4-dihexadecyl-3,5-dioxodocosanoic acid has a molecular weight of 817.42 g/mol, XLogP of 18.45, 50 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihexadecyl-3,5-dioxodocosanoic acid is sourced from PubChem (CID 87909496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).