6-[[(E)-2,4-diethyloct-2-enyl]-methylamino]hexane-1,2,3,4,5-pentol

C19H39NO5 — CID 139325403

IUPAC6-[[(E)-2,4-diethyloct-2-enyl]-methylamino]hexane-1,2,3,4,5-pentol
SMILESCCCCC(/C=C(\CC)CN(C)CC(O)C(O)C(O)C(O)CO)CC
InChIInChI=1S/C19H39NO5/c1-5-8-9-14(6-2)10-15(7-3)11-20(4)12-16(22)18(24)19(25)17(23)13-21/h10,14,16-19,21-25H,5-9,11-13H2,1-4H3/b15-10+
InChIKeyIVQNJNGRRUOJIR-XNTDXEJSSA-N
MW361.52 g/mol
LogP0.91
Rot. Bonds14

About 6-[[(E)-2,4-diethyloct-2-enyl]-methylamino]hexane-1,2,3,4,5-pentol

6-[[(E)-2,4-diethyloct-2-enyl]-methylamino]hexane-1,2,3,4,5-pentol (PubChem CID 139325403) has the molecular formula C19H39NO5 and a molecular weight of 361.52 g/mol. Its IUPAC name is 6-[[(E)-2,4-diethyloct-2-enyl]-methylamino]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name6-[[(E)-2,4-diethyloct-2-enyl]-methylamino]hexane-1,2,3,4,5-pentol
PubChem CID139325403
Molecular FormulaC19H39NO5
Molecular Weight361.52 g/mol
Exact Mass361.28
IUPAC Name6-[[(E)-2,4-diethyloct-2-enyl]-methylamino]hexane-1,2,3,4,5-pentol
SMILESCCCCC(/C=C(\CC)CN(C)CC(O)C(O)C(O)C(O)CO)CC
InChIInChI=1S/C19H39NO5/c1-5-8-9-14(6-2)10-15(7-3)11-20(4)12-16(22)18(24)19(25)17(23)13-21/h10,14,16-19,21-25H,5-9,11-13H2,1-4H3/b15-10+
InChIKeyIVQNJNGRRUOJIR-XNTDXEJSSA-N
XLogP0.91
TPSA104.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(E)-2,4-diethyloct-2-enyl]-methylamino]hexane-1,2,3,4,5-pentol?
The IUPAC name of 6-[[(E)-2,4-diethyloct-2-enyl]-methylamino]hexane-1,2,3,4,5-pentol (CID 139325403) is 6-[[(E)-2,4-diethyloct-2-enyl]-methylamino]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for 6-[[(E)-2,4-diethyloct-2-enyl]-methylamino]hexane-1,2,3,4,5-pentol?
The canonical SMILES for 6-[[(E)-2,4-diethyloct-2-enyl]-methylamino]hexane-1,2,3,4,5-pentol is CCCCC(/C=C(\CC)CN(C)CC(O)C(O)C(O)C(O)CO)CC.
What is the InChIKey of 6-[[(E)-2,4-diethyloct-2-enyl]-methylamino]hexane-1,2,3,4,5-pentol?
The InChIKey is IVQNJNGRRUOJIR-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H39NO5/c1-5-8-9-14(6-2)10-15(7-3)11-20(4)12-16(22)18(24)19(25)17(23)13-21/h10,14,16-19,21-25H,5-9,11-13H2,1-4H3/b15-10+.
What are the key properties of 6-[[(E)-2,4-diethyloct-2-enyl]-methylamino]hexane-1,2,3,4,5-pentol?
6-[[(E)-2,4-diethyloct-2-enyl]-methylamino]hexane-1,2,3,4,5-pentol has a molecular weight of 361.52 g/mol, XLogP of 0.91, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(E)-2,4-diethyloct-2-enyl]-methylamino]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 139325403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).