5-amino-5-(2-hydroxy-4-methylpentoxy)hexan-3-ol

C12H27NO3 — CID 155443640

IUPAC5-amino-5-(2-hydroxy-4-methylpentoxy)hexan-3-ol
SMILESCCC(O)CC(C)(N)OCC(O)CC(C)C
InChIInChI=1S/C12H27NO3/c1-5-10(14)7-12(4,13)16-8-11(15)6-9(2)3/h9-11,14-15H,5-8,13H2,1-4H3
InChIKeyWYBIBQRNFYGIPN-UHFFFAOYSA-N
MW233.35 g/mol
LogP1.25
Rot. Bonds8

About 5-amino-5-(2-hydroxy-4-methylpentoxy)hexan-3-ol

5-amino-5-(2-hydroxy-4-methylpentoxy)hexan-3-ol (PubChem CID 155443640) has the molecular formula C12H27NO3 and a molecular weight of 233.35 g/mol. Its IUPAC name is 5-amino-5-(2-hydroxy-4-methylpentoxy)hexan-3-ol.

Molecular Properties

Compound Name5-amino-5-(2-hydroxy-4-methylpentoxy)hexan-3-ol
PubChem CID155443640
Molecular FormulaC12H27NO3
Molecular Weight233.35 g/mol
Exact Mass233.20
IUPAC Name5-amino-5-(2-hydroxy-4-methylpentoxy)hexan-3-ol
SMILESCCC(O)CC(C)(N)OCC(O)CC(C)C
InChIInChI=1S/C12H27NO3/c1-5-10(14)7-12(4,13)16-8-11(15)6-9(2)3/h9-11,14-15H,5-8,13H2,1-4H3
InChIKeyWYBIBQRNFYGIPN-UHFFFAOYSA-N
XLogP1.25
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 51.25
H-Bond Donors ≤ 53
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-(2-hydroxy-4-methylpentoxy)hexan-3-ol?
The IUPAC name of 5-amino-5-(2-hydroxy-4-methylpentoxy)hexan-3-ol (CID 155443640) is 5-amino-5-(2-hydroxy-4-methylpentoxy)hexan-3-ol.
What is the SMILES notation for 5-amino-5-(2-hydroxy-4-methylpentoxy)hexan-3-ol?
The canonical SMILES for 5-amino-5-(2-hydroxy-4-methylpentoxy)hexan-3-ol is CCC(O)CC(C)(N)OCC(O)CC(C)C.
What is the InChIKey of 5-amino-5-(2-hydroxy-4-methylpentoxy)hexan-3-ol?
The InChIKey is WYBIBQRNFYGIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO3/c1-5-10(14)7-12(4,13)16-8-11(15)6-9(2)3/h9-11,14-15H,5-8,13H2,1-4H3.
What are the key properties of 5-amino-5-(2-hydroxy-4-methylpentoxy)hexan-3-ol?
5-amino-5-(2-hydroxy-4-methylpentoxy)hexan-3-ol has a molecular weight of 233.35 g/mol, XLogP of 1.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-(2-hydroxy-4-methylpentoxy)hexan-3-ol is sourced from PubChem (CID 155443640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).