hexane-1,1,6-triol

C6H14O3 — CID 14008254

IUPAChexane-1,1,6-triol
SMILESOCCCCCC(O)O
InChIInChI=1S/C6H14O3/c7-5-3-1-2-4-6(8)9/h6-9H,1-5H2
InChIKeyGFMIDCCZJUXASS-UHFFFAOYSA-N
MW134.18 g/mol
LogP-0.15
Rot. Bonds5

About hexane-1,1,6-triol

hexane-1,1,6-triol (PubChem CID 14008254) has the molecular formula C6H14O3 and a molecular weight of 134.18 g/mol. Its IUPAC name is hexane-1,1,6-triol.

Molecular Properties

Compound Namehexane-1,1,6-triol
PubChem CID14008254
Molecular FormulaC6H14O3
Molecular Weight134.18 g/mol
Exact Mass134.09
IUPAC Namehexane-1,1,6-triol
SMILESOCCCCCC(O)O
InChIInChI=1S/C6H14O3/c7-5-3-1-2-4-6(8)9/h6-9H,1-5H2
InChIKeyGFMIDCCZJUXASS-UHFFFAOYSA-N
XLogP-0.15
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 ≤ 5-0.15
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'}

Analyze hexane-1,1,6-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexane-1,1,6-triol?
The IUPAC name of hexane-1,1,6-triol (CID 14008254) is hexane-1,1,6-triol.
What is the SMILES notation for hexane-1,1,6-triol?
The canonical SMILES for hexane-1,1,6-triol is OCCCCCC(O)O.
What is the InChIKey of hexane-1,1,6-triol?
The InChIKey is GFMIDCCZJUXASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3/c7-5-3-1-2-4-6(8)9/h6-9H,1-5H2.
What are the key properties of hexane-1,1,6-triol?
hexane-1,1,6-triol has a molecular weight of 134.18 g/mol, XLogP of -0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,1,6-triol is sourced from PubChem (CID 14008254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).