octane-2,3,6-triol

C8H18O3 — CID 90779093

IUPACoctane-2,3,6-triol
SMILESCCC(O)CCC(O)C(C)O
InChIInChI=1S/C8H18O3/c1-3-7(10)4-5-8(11)6(2)9/h6-11H,3-5H2,1-2H3
InChIKeyLMOHRCRFTAYMMY-UHFFFAOYSA-N
MW162.23 g/mol
LogP0.28
Rot. Bonds5

About octane-2,3,6-triol

octane-2,3,6-triol (PubChem CID 90779093) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is octane-2,3,6-triol.

Molecular Properties

Compound Nameoctane-2,3,6-triol
PubChem CID90779093
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Nameoctane-2,3,6-triol
SMILESCCC(O)CCC(O)C(C)O
InChIInChI=1S/C8H18O3/c1-3-7(10)4-5-8(11)6(2)9/h6-11H,3-5H2,1-2H3
InChIKeyLMOHRCRFTAYMMY-UHFFFAOYSA-N
XLogP0.28
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tetradecane-3,6,9,12-tetrol
CID 57081340
undecane-3,6,9-triol
CID 57025994
hexane-2,3-diol;hexane-2,4-diol
CID 175419293
6-methylheptane-2,3-diol
CID 57080591
hexane-2,3-diol
CID 159913798
hexan-3-ol
CID 12178
nonane-3,7-diol
CID 22141483
7-amino-6-methylheptan-3-ol
CID 87174577
pentan-3-ol
CID 11428
hexan-3-ol;λ2-plumbane
CID 174675580
(3S,5R,8R,10S)-dodecane-3,5,8,10-tetrol
CID 59068921
(3R,9S)-6,6-dimethylundecane-3,9-diol
CID 89346944

Frequently Asked Questions

What is the IUPAC name of octane-2,3,6-triol?
The IUPAC name of octane-2,3,6-triol (CID 90779093) is octane-2,3,6-triol.
What is the SMILES notation for octane-2,3,6-triol?
The canonical SMILES for octane-2,3,6-triol is CCC(O)CCC(O)C(C)O.
What is the InChIKey of octane-2,3,6-triol?
The InChIKey is LMOHRCRFTAYMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3/c1-3-7(10)4-5-8(11)6(2)9/h6-11H,3-5H2,1-2H3.
What are the key properties of octane-2,3,6-triol?
octane-2,3,6-triol has a molecular weight of 162.23 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octane-2,3,6-triol is sourced from PubChem (CID 90779093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).