hexane-1,2,6-triol

C6H14O3 — CID 7823

IUPAChexane-1,2,6-triol
SMILESOCCCCC(O)CO
InChIInChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2
InChIKeyZWVMLYRJXORSEP-UHFFFAOYSA-N
MW134.18 g/mol
LogP-0.50
Rot. Bonds5

About hexane-1,2,6-triol

hexane-1,2,6-triol (PubChem CID 7823) has the molecular formula C6H14O3 and a molecular weight of 134.18 g/mol. Its IUPAC name is hexane-1,2,6-triol.

Molecular Properties

Compound Namehexane-1,2,6-triol
PubChem CID7823
Molecular FormulaC6H14O3
Molecular Weight134.18 g/mol
Exact Mass134.09
IUPAC Namehexane-1,2,6-triol
SMILESOCCCCC(O)CO
InChIInChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2
InChIKeyZWVMLYRJXORSEP-UHFFFAOYSA-N
XLogP-0.50
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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

Computed Properties (RDKit)

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

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Related Compounds

Sorbitol
CID 5780
Mannitol
CID 6251
Galactitol
CID 11850
Hexitol
CID 453
L-Sorbitol
CID 82170
L-Iditol
CID 5460044
Allitol
CID 120700
1,2-Hexanediol
CID 94335
D-Altritol
CID 151263
1,5-Hexanediol
CID 79126
Hexane-1,2,3,4,5-pentol
CID 3429
D-Iditol
CID 90540

Frequently Asked Questions

What is the IUPAC name of hexane-1,2,6-triol?
The IUPAC name of hexane-1,2,6-triol (CID 7823) is hexane-1,2,6-triol.
What is the SMILES notation for hexane-1,2,6-triol?
The canonical SMILES for hexane-1,2,6-triol is OCCCCC(O)CO.
What is the InChIKey of hexane-1,2,6-triol?
The InChIKey is ZWVMLYRJXORSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2.
What are the key properties of hexane-1,2,6-triol?
hexane-1,2,6-triol has a molecular weight of 134.18 g/mol, XLogP of -0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,2,6-triol is sourced from PubChem (CID 7823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).