octane-1,5,5-triol

C8H18O3 — CID 173445302

IUPACoctane-1,5,5-triol
SMILESCCCC(O)(O)CCCCO
InChIInChI=1S/C8H18O3/c1-2-5-8(10,11)6-3-4-7-9/h9-11H,2-7H2,1H3
InChIKeyUTIHFZRENUXARS-UHFFFAOYSA-N
MW162.23 g/mol
LogP0.63
Rot. Bonds6

About octane-1,5,5-triol

octane-1,5,5-triol (PubChem CID 173445302) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is octane-1,5,5-triol.

Molecular Properties

Compound Nameoctane-1,5,5-triol
PubChem CID173445302
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Nameoctane-1,5,5-triol
SMILESCCCC(O)(O)CCCCO
InChIInChI=1S/C8H18O3/c1-2-5-8(10,11)6-3-4-7-9/h9-11H,2-7H2,1H3
InChIKeyUTIHFZRENUXARS-UHFFFAOYSA-N
XLogP0.63
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 146590856
5-ethylnonane-1,5-diol
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docosane-10,10-diol
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decan-1-ol;8,8-dimethylundecan-1-ol
CID 162145912
hexane-1,6-diol;hexane-1,1,1-triol
CID 157140368
4-decyltetradecane-1,4-diol
CID 170650453
7,7-dimethyldocosan-1-ol
CID 150860437
2-heptylhexane-1,2,6-triol
CID 22481106
butane;butane-1,4-diol
CID 160786697
10,10,11,11,12,12,13,13-octafluorohexadecan-1-ol
CID 121403306
2-butyl-2-propylheptane-1,7-diol
CID 151269549
octane-3,3-diol
CID 157318438

Frequently Asked Questions

What is the IUPAC name of octane-1,5,5-triol?
The IUPAC name of octane-1,5,5-triol (CID 173445302) is octane-1,5,5-triol.
What is the SMILES notation for octane-1,5,5-triol?
The canonical SMILES for octane-1,5,5-triol is CCCC(O)(O)CCCCO.
What is the InChIKey of octane-1,5,5-triol?
The InChIKey is UTIHFZRENUXARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3/c1-2-5-8(10,11)6-3-4-7-9/h9-11H,2-7H2,1H3.
What are the key properties of octane-1,5,5-triol?
octane-1,5,5-triol has a molecular weight of 162.23 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octane-1,5,5-triol is sourced from PubChem (CID 173445302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).