nonane-1,5,6-triol

C9H20O3 — CID 174941867

IUPACnonane-1,5,6-triol
SMILESCCCC(O)C(O)CCCCO
InChIInChI=1S/C9H20O3/c1-2-5-8(11)9(12)6-3-4-7-10/h8-12H,2-7H2,1H3
InChIKeyFJHMRJUICXOWSO-UHFFFAOYSA-N
MW176.26 g/mol
LogP0.67
Rot. Bonds7

About nonane-1,5,6-triol

nonane-1,5,6-triol (PubChem CID 174941867) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is nonane-1,5,6-triol.

Molecular Properties

Compound Namenonane-1,5,6-triol
PubChem CID174941867
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Namenonane-1,5,6-triol
SMILESCCCC(O)C(O)CCCCO
InChIInChI=1S/C9H20O3/c1-2-5-8(11)9(12)6-3-4-7-10/h8-12H,2-7H2,1H3
InChIKeyFJHMRJUICXOWSO-UHFFFAOYSA-N
XLogP0.67
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 50.67
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

pentadecane-4,5-diol
CID 103454846
tridecane-1,4,5,13-tetrol
CID 57164237
tetradecane-1,11-diol
CID 11390599
11-octadecylicosane-1,10,20-triol
CID 174674177
octane-4,5-diol;hydrate
CID 141056272
nonane-1,2,3,9-tetrol
CID 87488161
(5R,7S)-decane-1,5,7-triol
CID 15527708
dodecane-1,6,7,11-tetrol
CID 88790738
nonacosane-14,15-diol
CID 91509633
(5S)-5-methyloctan-1-ol
CID 14902476
9-methyldecane-1,8-diol
CID 107094660
7-methyloctane-1,6-diol
CID 54253773

Frequently Asked Questions

What is the IUPAC name of nonane-1,5,6-triol?
The IUPAC name of nonane-1,5,6-triol (CID 174941867) is nonane-1,5,6-triol.
What is the SMILES notation for nonane-1,5,6-triol?
The canonical SMILES for nonane-1,5,6-triol is CCCC(O)C(O)CCCCO.
What is the InChIKey of nonane-1,5,6-triol?
The InChIKey is FJHMRJUICXOWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-2-5-8(11)9(12)6-3-4-7-10/h8-12H,2-7H2,1H3.
What are the key properties of nonane-1,5,6-triol?
nonane-1,5,6-triol has a molecular weight of 176.26 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonane-1,5,6-triol is sourced from PubChem (CID 174941867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).