octacosyl 2-hydroxyoctadecanoate

C46H92O3 — CID 152554946

IUPACoctacosyl 2-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C46H92O3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-49-46(48)45(47)43-41-39-37-35-33-31-18-16-14-12-10-8-6-4-2/h45,47H,3-44H2,1-2H3
InChIKeyYOGXQHMANZEJPL-UHFFFAOYSA-N
MW693.24 g/mol
LogP15.92
Rot. Bonds43

About octacosyl 2-hydroxyoctadecanoate

octacosyl 2-hydroxyoctadecanoate (PubChem CID 152554946) has the molecular formula C46H92O3 and a molecular weight of 693.24 g/mol. Its IUPAC name is octacosyl 2-hydroxyoctadecanoate.

Molecular Properties

Compound Nameoctacosyl 2-hydroxyoctadecanoate
PubChem CID152554946
Molecular FormulaC46H92O3
Molecular Weight693.24 g/mol
Exact Mass692.70
IUPAC Nameoctacosyl 2-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C46H92O3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-49-46(48)45(47)43-41-39-37-35-33-31-18-16-14-12-10-8-6-4-2/h45,47H,3-44H2,1-2H3
InChIKeyYOGXQHMANZEJPL-UHFFFAOYSA-N
XLogP15.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds43
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.24
LogP ≤ 515.92
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

octadecyl 2-hydroxydocosanoate
CID 22753830
5-hydroxyoctacosyl 2-hydroxyoctadecanoate
CID 160811798
hexyl 2-hydroxyhexanoate;hydrochloride
CID 174906603
8-hydroxyoctyl 2-hydroxyoctadecanoate
CID 88959227
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
ethyl 2-hydroxyheptanoate
CID 12743783
tetradecyl 2,3-dihydroxypropanoate
CID 23624049
tridecyl 2,3-dihydroxypropanoate
CID 141488973
3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
diicosyl 2-icosylpropanedioate
CID 139968248

Frequently Asked Questions

What is the IUPAC name of octacosyl 2-hydroxyoctadecanoate?
The IUPAC name of octacosyl 2-hydroxyoctadecanoate (CID 152554946) is octacosyl 2-hydroxyoctadecanoate.
What is the SMILES notation for octacosyl 2-hydroxyoctadecanoate?
The canonical SMILES for octacosyl 2-hydroxyoctadecanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of octacosyl 2-hydroxyoctadecanoate?
The InChIKey is YOGXQHMANZEJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H92O3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-49-46(48)45(47)43-41-39-37-35-33-31-18-16-14-12-10-8-6-4-2/h45,47H,3-44H2,1-2H3.
What are the key properties of octacosyl 2-hydroxyoctadecanoate?
octacosyl 2-hydroxyoctadecanoate has a molecular weight of 693.24 g/mol, XLogP of 15.92, 43 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octacosyl 2-hydroxyoctadecanoate is sourced from PubChem (CID 152554946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).