tris(docosane-1,22-diol);octakis(heptadecane-1,17-diol)

C202H426O22 — CID 159258975

IUPACtris(docosane-1,22-diol);octakis(heptadecane-1,17-diol)
SMILESOCCCCCCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCO
InChIInChI=1S/3C22H46O2.8C17H36O2/c3*23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24;8*18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19/h3*23-24H,1-22H2;8*18-19H,1-17H2
InChIKeyKWGMGZHDOYYTGZ-UHFFFAOYSA-N
MW3207.61 g/mol
LogP58.90
Rot. Bonds191

About tris(docosane-1,22-diol);octakis(heptadecane-1,17-diol)

tris(docosane-1,22-diol);octakis(heptadecane-1,17-diol) (PubChem CID 159258975) has the molecular formula C202H426O22 and a molecular weight of 3207.61 g/mol. Its IUPAC name is tris(docosane-1,22-diol);octakis(heptadecane-1,17-diol).

Molecular Properties

Compound Nametris(docosane-1,22-diol);octakis(heptadecane-1,17-diol)
PubChem CID159258975
Molecular FormulaC202H426O22
Molecular Weight3207.61 g/mol
Exact Mass3205.22
IUPAC Nametris(docosane-1,22-diol);octakis(heptadecane-1,17-diol)
SMILESOCCCCCCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCO
InChIInChI=1S/3C22H46O2.8C17H36O2/c3*23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24;8*18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19/h3*23-24H,1-22H2;8*18-19H,1-17H2
InChIKeyKWGMGZHDOYYTGZ-UHFFFAOYSA-N
XLogP58.90
TPSA445.06 Ų
H-Bond Donors22
H-Bond Acceptors22
Rotatable Bonds191
Heavy Atoms224
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003207.61
LogP ≤ 558.90
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Related Compounds

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CID 87338508
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methanediol;pentane-1,5-diol
CID 90027781
hexane-1,6-diol;hydroiodide
CID 175146639
methane;tridecane-1,13-diol
CID 174975453
butane-1,4-diol;zinc
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CID 157146691

Frequently Asked Questions

What is the IUPAC name of tris(docosane-1,22-diol);octakis(heptadecane-1,17-diol)?
The IUPAC name of tris(docosane-1,22-diol);octakis(heptadecane-1,17-diol) (CID 159258975) is tris(docosane-1,22-diol);octakis(heptadecane-1,17-diol).
What is the SMILES notation for tris(docosane-1,22-diol);octakis(heptadecane-1,17-diol)?
The canonical SMILES for tris(docosane-1,22-diol);octakis(heptadecane-1,17-diol) is OCCCCCCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCO.OCCCCCCCCCCCCCCCCCO.
What is the InChIKey of tris(docosane-1,22-diol);octakis(heptadecane-1,17-diol)?
The InChIKey is KWGMGZHDOYYTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H46O2.8C17H36O2/c3*23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24;8*18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19/h3*23-24H,1-22H2;8*18-19H,1-17H2.
What are the key properties of tris(docosane-1,22-diol);octakis(heptadecane-1,17-diol)?
tris(docosane-1,22-diol);octakis(heptadecane-1,17-diol) has a molecular weight of 3207.61 g/mol, XLogP of 58.90, 191 rotatable bonds, 22 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tris(docosane-1,22-diol);octakis(heptadecane-1,17-diol) is sourced from PubChem (CID 159258975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).