5-hydroxyoctacosyl 2-hydroxyoctadecanoate

C46H92O4 — CID 160811798

IUPAC5-hydroxyoctacosyl 2-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(O)CCCCOC(=O)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C46H92O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-40-44(47)41-38-39-43-50-46(49)45(48)42-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h44-45,47-48H,3-43H2,1-2H3
InChIKeyGODUGJOLPHTTRU-UHFFFAOYSA-N
MW709.24 g/mol
LogP14.90
Rot. Bonds43

About 5-hydroxyoctacosyl 2-hydroxyoctadecanoate

5-hydroxyoctacosyl 2-hydroxyoctadecanoate (PubChem CID 160811798) has the molecular formula C46H92O4 and a molecular weight of 709.24 g/mol. Its IUPAC name is 5-hydroxyoctacosyl 2-hydroxyoctadecanoate.

Molecular Properties

Compound Name5-hydroxyoctacosyl 2-hydroxyoctadecanoate
PubChem CID160811798
Molecular FormulaC46H92O4
Molecular Weight709.24 g/mol
Exact Mass708.70
IUPAC Name5-hydroxyoctacosyl 2-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(O)CCCCOC(=O)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C46H92O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-40-44(47)41-38-39-43-50-46(49)45(48)42-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h44-45,47-48H,3-43H2,1-2H3
InChIKeyGODUGJOLPHTTRU-UHFFFAOYSA-N
XLogP14.90
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.24
LogP ≤ 514.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 2-hydroxydocosanoate
CID 22753830
octacosyl 2-hydroxyoctadecanoate
CID 152554946
hexyl 2-hydroxyhexanoate;hydrochloride
CID 174906603
8-hydroxyoctyl 2-hydroxyoctadecanoate
CID 88959227
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
2,3-dihydroxypropyl octadecanoate;5-hydroxyoctacosyl 2-hydroxyoctadecanoate
CID 160811797
[(12R)-12-hydroxyoctadecyl] docosanoate
CID 98048529
dotriacontyl 12-hydroxyoctadecanoate
CID 139650763
6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate
CID 87579324
6-hydroxytridecyl 2-hydroxyacetate
CID 121405219
12-hydroxyoctadecyl octadecanoate
CID 87534486
octadecyl 13-hydroxyoctadecanoate
CID 139650754

Frequently Asked Questions

What is the IUPAC name of 5-hydroxyoctacosyl 2-hydroxyoctadecanoate?
The IUPAC name of 5-hydroxyoctacosyl 2-hydroxyoctadecanoate (CID 160811798) is 5-hydroxyoctacosyl 2-hydroxyoctadecanoate.
What is the SMILES notation for 5-hydroxyoctacosyl 2-hydroxyoctadecanoate?
The canonical SMILES for 5-hydroxyoctacosyl 2-hydroxyoctadecanoate is CCCCCCCCCCCCCCCCCCCCCCCC(O)CCCCOC(=O)C(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 5-hydroxyoctacosyl 2-hydroxyoctadecanoate?
The InChIKey is GODUGJOLPHTTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H92O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-40-44(47)41-38-39-43-50-46(49)45(48)42-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h44-45,47-48H,3-43H2,1-2H3.
What are the key properties of 5-hydroxyoctacosyl 2-hydroxyoctadecanoate?
5-hydroxyoctacosyl 2-hydroxyoctadecanoate has a molecular weight of 709.24 g/mol, XLogP of 14.90, 43 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxyoctacosyl 2-hydroxyoctadecanoate is sourced from PubChem (CID 160811798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).