hexane-1,2,3-triol

C6H14O3 — CID 2724429

IUPAChexane-1,2,3-triol
SMILESCCCC(O)C(O)CO
InChIInChI=1S/C6H14O3/c1-2-3-5(8)6(9)4-7/h5-9H,2-4H2,1H3
InChIKeyXYXCXCJKZRDVPU-UHFFFAOYSA-N
MW134.18 g/mol
LogP-0.50
Rot. Bonds4

About hexane-1,2,3-triol

hexane-1,2,3-triol (PubChem CID 2724429) has the molecular formula C6H14O3 and a molecular weight of 134.18 g/mol. Its IUPAC name is hexane-1,2,3-triol.

Molecular Properties

Compound Namehexane-1,2,3-triol
PubChem CID2724429
Molecular FormulaC6H14O3
Molecular Weight134.18 g/mol
Exact Mass134.09
IUPAC Namehexane-1,2,3-triol
SMILESCCCC(O)C(O)CO
InChIInChI=1S/C6H14O3/c1-2-3-5(8)6(9)4-7/h5-9H,2-4H2,1H3
InChIKeyXYXCXCJKZRDVPU-UHFFFAOYSA-N
XLogP-0.50
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-Pentanediol
CID 93000
1,2,6-Hexanetriol
CID 7823
1,2-Hexanediol
CID 94335
3-Hexyloxypropylene glycol
CID 11229094
2,3-Pentanediol
CID 123505
1,2,3-Butanetriol
CID 20497
Hexane-1,2,3,4,5-pentol
CID 3429
1-Deoxypentitol
CID 270738
1,2,3-Heptanetriol
CID 124604
L-Rhamnitol
CID 445052
1-Deoxy-L-erythritol
CID 12241264
L-Fucitol
CID 445724

Frequently Asked Questions

What is the IUPAC name of hexane-1,2,3-triol?
The IUPAC name of hexane-1,2,3-triol (CID 2724429) is hexane-1,2,3-triol.
What is the SMILES notation for hexane-1,2,3-triol?
The canonical SMILES for hexane-1,2,3-triol is CCCC(O)C(O)CO.
What is the InChIKey of hexane-1,2,3-triol?
The InChIKey is XYXCXCJKZRDVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3/c1-2-3-5(8)6(9)4-7/h5-9H,2-4H2,1H3.
What are the key properties of hexane-1,2,3-triol?
hexane-1,2,3-triol has a molecular weight of 134.18 g/mol, XLogP of -0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,2,3-triol is sourced from PubChem (CID 2724429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).