2-[[2-hydroxy-2-(hydroxymethyl)icosoxy]methyl]icosane-1,2-diol

C42H86O5 — CID 87690691

IUPAC2-[[2-hydroxy-2-(hydroxymethyl)icosoxy]methyl]icosane-1,2-diol
SMILESCCCCCCCCCCCCCCCCCCC(O)(CO)COCC(O)(CO)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(45,37-43)39-47-40-42(46,38-44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-46H,3-40H2,1-2H3
InChIKeyWMCQGIURWPEPRA-UHFFFAOYSA-N
MW671.14 g/mol
LogP11.75
Rot. Bonds40

About 2-[[2-hydroxy-2-(hydroxymethyl)icosoxy]methyl]icosane-1,2-diol

2-[[2-hydroxy-2-(hydroxymethyl)icosoxy]methyl]icosane-1,2-diol (PubChem CID 87690691) has the molecular formula C42H86O5 and a molecular weight of 671.14 g/mol. Its IUPAC name is 2-[[2-hydroxy-2-(hydroxymethyl)icosoxy]methyl]icosane-1,2-diol.

Molecular Properties

Compound Name2-[[2-hydroxy-2-(hydroxymethyl)icosoxy]methyl]icosane-1,2-diol
PubChem CID87690691
Molecular FormulaC42H86O5
Molecular Weight671.14 g/mol
Exact Mass670.65
IUPAC Name2-[[2-hydroxy-2-(hydroxymethyl)icosoxy]methyl]icosane-1,2-diol
SMILESCCCCCCCCCCCCCCCCCCC(O)(CO)COCC(O)(CO)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(45,37-43)39-47-40-42(46,38-44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-46H,3-40H2,1-2H3
InChIKeyWMCQGIURWPEPRA-UHFFFAOYSA-N
XLogP11.75
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.14
LogP ≤ 511.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-hydroxy-2-(hydroxymethyl)hexoxy]methyl]hexane-1,2-diol
CID 139980798
2-[[2-hydroxy-2-(hydroxymethyl)icos-11-enoxy]methyl]icos-11-ene-1,2-diol
CID 139756180
2-butyltetradecane-1,2-diol
CID 88924076
2-propyloctane-1,2-diol
CID 88923937
2-ethyltridecane-1,2-diol
CID 88923996
2-heptylhexane-1,2,6-triol
CID 22481106
(2S)-2-(chloromethyl)tridecane-1,2-diol
CID 11265568
(2S)-2-(chloromethyl)hexadecane-1,2-diol
CID 13226351
7-hexylhexadecan-7-ol
CID 141253911
9-octyloctadecan-9-ol
CID 150674168
7-pentylpentadecan-7-ol
CID 12913436
11-decyldodecane-1,1,11,12-tetrol
CID 91079492

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-2-(hydroxymethyl)icosoxy]methyl]icosane-1,2-diol?
The IUPAC name of 2-[[2-hydroxy-2-(hydroxymethyl)icosoxy]methyl]icosane-1,2-diol (CID 87690691) is 2-[[2-hydroxy-2-(hydroxymethyl)icosoxy]methyl]icosane-1,2-diol.
What is the SMILES notation for 2-[[2-hydroxy-2-(hydroxymethyl)icosoxy]methyl]icosane-1,2-diol?
The canonical SMILES for 2-[[2-hydroxy-2-(hydroxymethyl)icosoxy]methyl]icosane-1,2-diol is CCCCCCCCCCCCCCCCCCC(O)(CO)COCC(O)(CO)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[2-hydroxy-2-(hydroxymethyl)icosoxy]methyl]icosane-1,2-diol?
The InChIKey is WMCQGIURWPEPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(45,37-43)39-47-40-42(46,38-44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-46H,3-40H2,1-2H3.
What are the key properties of 2-[[2-hydroxy-2-(hydroxymethyl)icosoxy]methyl]icosane-1,2-diol?
2-[[2-hydroxy-2-(hydroxymethyl)icosoxy]methyl]icosane-1,2-diol has a molecular weight of 671.14 g/mol, XLogP of 11.75, 40 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-2-(hydroxymethyl)icosoxy]methyl]icosane-1,2-diol is sourced from PubChem (CID 87690691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).