5-amino-5-methylhexane-1,1,6-triol

C7H17NO3 — CID 91164296

IUPAC5-amino-5-methylhexane-1,1,6-triol
SMILESCC(N)(CO)CCCC(O)O
InChIInChI=1S/C7H17NO3/c1-7(8,5-9)4-2-3-6(10)11/h6,9-11H,2-5,8H2,1H3
InChIKeyOXHNCGGYNMCVKH-UHFFFAOYSA-N
MW163.22 g/mol
LogP-0.82
Rot. Bonds5

About 5-amino-5-methylhexane-1,1,6-triol

5-amino-5-methylhexane-1,1,6-triol (PubChem CID 91164296) has the molecular formula C7H17NO3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 5-amino-5-methylhexane-1,1,6-triol.

Molecular Properties

Compound Name5-amino-5-methylhexane-1,1,6-triol
PubChem CID91164296
Molecular FormulaC7H17NO3
Molecular Weight163.22 g/mol
Exact Mass163.12
IUPAC Name5-amino-5-methylhexane-1,1,6-triol
SMILESCC(N)(CO)CCCC(O)O
InChIInChI=1S/C7H17NO3/c1-7(8,5-9)4-2-3-6(10)11/h6,9-11H,2-5,8H2,1H3
InChIKeyOXHNCGGYNMCVKH-UHFFFAOYSA-N
XLogP-0.82
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 5-0.82
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 5-amino-5-methylhexane-1,1,6-triol?
The IUPAC name of 5-amino-5-methylhexane-1,1,6-triol (CID 91164296) is 5-amino-5-methylhexane-1,1,6-triol.
What is the SMILES notation for 5-amino-5-methylhexane-1,1,6-triol?
The canonical SMILES for 5-amino-5-methylhexane-1,1,6-triol is CC(N)(CO)CCCC(O)O.
What is the InChIKey of 5-amino-5-methylhexane-1,1,6-triol?
The InChIKey is OXHNCGGYNMCVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3/c1-7(8,5-9)4-2-3-6(10)11/h6,9-11H,2-5,8H2,1H3.
What are the key properties of 5-amino-5-methylhexane-1,1,6-triol?
5-amino-5-methylhexane-1,1,6-triol has a molecular weight of 163.22 g/mol, XLogP of -0.82, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-methylhexane-1,1,6-triol is sourced from PubChem (CID 91164296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).