1,7-bis(2-hydroxyethylimino)-2,6-dimethylheptan-4-one

C13H24N2O3 — CID 139757721

IUPAC1,7-bis(2-hydroxyethylimino)-2,6-dimethylheptan-4-one
SMILESCC(/C=N/CCO)CC(=O)CC(C)/C=N/CCO
InChIInChI=1S/C13H24N2O3/c1-11(9-14-3-5-16)7-13(18)8-12(2)10-15-4-6-17/h9-12,16-17H,3-8H2,1-2H3/b14-9+,15-10+
InChIKeyNMWAYCRYWLOAGX-AOEKMSOUSA-N
MW256.35 g/mol
LogP0.73
Rot. Bonds10

About 1,7-bis(2-hydroxyethylimino)-2,6-dimethylheptan-4-one

1,7-bis(2-hydroxyethylimino)-2,6-dimethylheptan-4-one (PubChem CID 139757721) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1,7-bis(2-hydroxyethylimino)-2,6-dimethylheptan-4-one.

Molecular Properties

Compound Name1,7-bis(2-hydroxyethylimino)-2,6-dimethylheptan-4-one
PubChem CID139757721
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name1,7-bis(2-hydroxyethylimino)-2,6-dimethylheptan-4-one
SMILESCC(/C=N/CCO)CC(=O)CC(C)/C=N/CCO
InChIInChI=1S/C13H24N2O3/c1-11(9-14-3-5-16)7-13(18)8-12(2)10-15-4-6-17/h9-12,16-17H,3-8H2,1-2H3/b14-9+,15-10+
InChIKeyNMWAYCRYWLOAGX-AOEKMSOUSA-N
XLogP0.73
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-bis(2-hydroxyethylimino)-2,6-dimethylheptan-4-one?
The IUPAC name of 1,7-bis(2-hydroxyethylimino)-2,6-dimethylheptan-4-one (CID 139757721) is 1,7-bis(2-hydroxyethylimino)-2,6-dimethylheptan-4-one.
What is the SMILES notation for 1,7-bis(2-hydroxyethylimino)-2,6-dimethylheptan-4-one?
The canonical SMILES for 1,7-bis(2-hydroxyethylimino)-2,6-dimethylheptan-4-one is CC(/C=N/CCO)CC(=O)CC(C)/C=N/CCO.
What is the InChIKey of 1,7-bis(2-hydroxyethylimino)-2,6-dimethylheptan-4-one?
The InChIKey is NMWAYCRYWLOAGX-AOEKMSOUSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-11(9-14-3-5-16)7-13(18)8-12(2)10-15-4-6-17/h9-12,16-17H,3-8H2,1-2H3/b14-9+,15-10+.
What are the key properties of 1,7-bis(2-hydroxyethylimino)-2,6-dimethylheptan-4-one?
1,7-bis(2-hydroxyethylimino)-2,6-dimethylheptan-4-one has a molecular weight of 256.35 g/mol, XLogP of 0.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(2-hydroxyethylimino)-2,6-dimethylheptan-4-one is sourced from PubChem (CID 139757721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).