trioctacontane-1,83-diol

C83H168O2 — CID 87526146

IUPACtrioctacontane-1,83-diol
SMILESOCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C83H168O2/c84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85/h84-85H,1-83H2
InChIKeyPMPOQGIXBBNBPG-UHFFFAOYSA-N
MW1198.25 g/mol
LogP30.57
Rot. Bonds82

About trioctacontane-1,83-diol

trioctacontane-1,83-diol (PubChem CID 87526146) has the molecular formula C83H168O2 and a molecular weight of 1198.25 g/mol. Its IUPAC name is trioctacontane-1,83-diol.

Molecular Properties

Compound Nametrioctacontane-1,83-diol
PubChem CID87526146
Molecular FormulaC83H168O2
Molecular Weight1198.25 g/mol
Exact Mass1197.30
IUPAC Nametrioctacontane-1,83-diol
SMILESOCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C83H168O2/c84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85/h84-85H,1-83H2
InChIKeyPMPOQGIXBBNBPG-UHFFFAOYSA-N
XLogP30.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds82
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001198.25
LogP ≤ 530.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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heptane-1,7-diol;nonane-1,9-diol
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tricosane-1,23-diol
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dodecane-1,12-diol;tridecane-1,13-diol
CID 87338508
tris(docosane-1,22-diol);octakis(heptadecane-1,17-diol)
CID 159258975
CID 158555375
CID 158555375
hexane-1,6-diol;hydroiodide
CID 175146639
methanediol;pentane-1,5-diol
CID 90027781
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 trioctacontane-1,83-diol?
The IUPAC name of trioctacontane-1,83-diol (CID 87526146) is trioctacontane-1,83-diol.
What is the SMILES notation for trioctacontane-1,83-diol?
The canonical SMILES for trioctacontane-1,83-diol is OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of trioctacontane-1,83-diol?
The InChIKey is PMPOQGIXBBNBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H168O2/c84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85/h84-85H,1-83H2.
What are the key properties of trioctacontane-1,83-diol?
trioctacontane-1,83-diol has a molecular weight of 1198.25 g/mol, XLogP of 30.57, 82 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trioctacontane-1,83-diol is sourced from PubChem (CID 87526146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).