4,4,4-trihydroxybutanoyl docosanoate

C26H50O6 — CID 151798877

IUPAC4,4,4-trihydroxybutanoyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCC(O)(O)O
InChIInChI=1S/C26H50O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)32-25(28)22-23-26(29,30)31/h29-31H,2-23H2,1H3
InChIKeyRYELPDOGYYOUCN-UHFFFAOYSA-N
MW458.68 g/mol
LogP6.29
Rot. Bonds23

About 4,4,4-trihydroxybutanoyl docosanoate

4,4,4-trihydroxybutanoyl docosanoate (PubChem CID 151798877) has the molecular formula C26H50O6 and a molecular weight of 458.68 g/mol. Its IUPAC name is 4,4,4-trihydroxybutanoyl docosanoate.

Molecular Properties

Compound Name4,4,4-trihydroxybutanoyl docosanoate
PubChem CID151798877
Molecular FormulaC26H50O6
Molecular Weight458.68 g/mol
Exact Mass458.36
IUPAC Name4,4,4-trihydroxybutanoyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCC(O)(O)O
InChIInChI=1S/C26H50O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)32-25(28)22-23-26(29,30)31/h29-31H,2-23H2,1H3
InChIKeyRYELPDOGYYOUCN-UHFFFAOYSA-N
XLogP6.29
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
ethane;octadecanoyl octadecanoate
CID 174636018
dodecanoyl dodecanoate;sulfane
CID 174888621
dodecanoyl dodecanoate;ethanol
CID 157135932
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344
alumane;tetradecanoyl tetradecanoate;zinc
CID 173056587
lithium;hydride;octadecanoyl octadecanoate
CID 173213572
sodium;hydride;octanoyl octadecanoate
CID 173299765

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trihydroxybutanoyl docosanoate?
The IUPAC name of 4,4,4-trihydroxybutanoyl docosanoate (CID 151798877) is 4,4,4-trihydroxybutanoyl docosanoate.
What is the SMILES notation for 4,4,4-trihydroxybutanoyl docosanoate?
The canonical SMILES for 4,4,4-trihydroxybutanoyl docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCC(O)(O)O.
What is the InChIKey of 4,4,4-trihydroxybutanoyl docosanoate?
The InChIKey is RYELPDOGYYOUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)32-25(28)22-23-26(29,30)31/h29-31H,2-23H2,1H3.
What are the key properties of 4,4,4-trihydroxybutanoyl docosanoate?
4,4,4-trihydroxybutanoyl docosanoate has a molecular weight of 458.68 g/mol, XLogP of 6.29, 23 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trihydroxybutanoyl docosanoate is sourced from PubChem (CID 151798877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).