6-amino-5-ethylhexane-1,3,6-triol

C8H19NO3 — CID 57206962

IUPAC6-amino-5-ethylhexane-1,3,6-triol
SMILESCCC(CC(O)CCO)C(N)O
InChIInChI=1S/C8H19NO3/c1-2-6(8(9)12)5-7(11)3-4-10/h6-8,10-12H,2-5,9H2,1H3
InChIKeyZRTKWNDXZBDBMV-UHFFFAOYSA-N
MW177.24 g/mol
LogP-0.58
Rot. Bonds6

About 6-amino-5-ethylhexane-1,3,6-triol

6-amino-5-ethylhexane-1,3,6-triol (PubChem CID 57206962) has the molecular formula C8H19NO3 and a molecular weight of 177.24 g/mol. Its IUPAC name is 6-amino-5-ethylhexane-1,3,6-triol.

Molecular Properties

Compound Name6-amino-5-ethylhexane-1,3,6-triol
PubChem CID57206962
Molecular FormulaC8H19NO3
Molecular Weight177.24 g/mol
Exact Mass177.14
IUPAC Name6-amino-5-ethylhexane-1,3,6-triol
SMILESCCC(CC(O)CCO)C(N)O
InChIInChI=1S/C8H19NO3/c1-2-6(8(9)12)5-7(11)3-4-10/h6-8,10-12H,2-5,9H2,1H3
InChIKeyZRTKWNDXZBDBMV-UHFFFAOYSA-N
XLogP-0.58
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.24
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-ethylhexane-1,3,6-triol?
The IUPAC name of 6-amino-5-ethylhexane-1,3,6-triol (CID 57206962) is 6-amino-5-ethylhexane-1,3,6-triol.
What is the SMILES notation for 6-amino-5-ethylhexane-1,3,6-triol?
The canonical SMILES for 6-amino-5-ethylhexane-1,3,6-triol is CCC(CC(O)CCO)C(N)O.
What is the InChIKey of 6-amino-5-ethylhexane-1,3,6-triol?
The InChIKey is ZRTKWNDXZBDBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3/c1-2-6(8(9)12)5-7(11)3-4-10/h6-8,10-12H,2-5,9H2,1H3.
What are the key properties of 6-amino-5-ethylhexane-1,3,6-triol?
6-amino-5-ethylhexane-1,3,6-triol has a molecular weight of 177.24 g/mol, XLogP of -0.58, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-ethylhexane-1,3,6-triol is sourced from PubChem (CID 57206962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).