5-(2,2-dimethoxyethylimino)-2,2-dimethylhexan-3-one

C12H23NO3 — CID 90704705

IUPAC5-(2,2-dimethoxyethylimino)-2,2-dimethylhexan-3-one
SMILESCOC(C/N=C(\C)CC(=O)C(C)(C)C)OC
InChIInChI=1S/C12H23NO3/c1-9(7-10(14)12(2,3)4)13-8-11(15-5)16-6/h11H,7-8H2,1-6H3/b13-9+
InChIKeyDBQQMJACLSKIHB-UKTHLTGXSA-N
MW229.32 g/mol
LogP2.07
Rot. Bonds6

About 5-(2,2-dimethoxyethylimino)-2,2-dimethylhexan-3-one

5-(2,2-dimethoxyethylimino)-2,2-dimethylhexan-3-one (PubChem CID 90704705) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 5-(2,2-dimethoxyethylimino)-2,2-dimethylhexan-3-one.

Molecular Properties

Compound Name5-(2,2-dimethoxyethylimino)-2,2-dimethylhexan-3-one
PubChem CID90704705
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name5-(2,2-dimethoxyethylimino)-2,2-dimethylhexan-3-one
SMILESCOC(C/N=C(\C)CC(=O)C(C)(C)C)OC
InChIInChI=1S/C12H23NO3/c1-9(7-10(14)12(2,3)4)13-8-11(15-5)16-6/h11H,7-8H2,1-6H3/b13-9+
InChIKeyDBQQMJACLSKIHB-UKTHLTGXSA-N
XLogP2.07
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(2-Methoxyethylimino)-2,2-dimethylhexan-3-one
CID 86171230
5-(2-Methoxyethylimino)-2,2,6,6-tetramethylheptan-3-one
CID 86171235
4-(2,2-Dimethoxyethylimino)pentan-2-one
CID 90969104
5-(1-Methoxypropan-2-ylimino)-2,2-dimethylhexan-3-one
CID 90989925
5-(2,2-Dimethoxyethylimino)-3,3-dimethylcyclohexan-1-one
CID 7157415

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethoxyethylimino)-2,2-dimethylhexan-3-one?
The IUPAC name of 5-(2,2-dimethoxyethylimino)-2,2-dimethylhexan-3-one (CID 90704705) is 5-(2,2-dimethoxyethylimino)-2,2-dimethylhexan-3-one.
What is the SMILES notation for 5-(2,2-dimethoxyethylimino)-2,2-dimethylhexan-3-one?
The canonical SMILES for 5-(2,2-dimethoxyethylimino)-2,2-dimethylhexan-3-one is COC(C/N=C(\C)CC(=O)C(C)(C)C)OC.
What is the InChIKey of 5-(2,2-dimethoxyethylimino)-2,2-dimethylhexan-3-one?
The InChIKey is DBQQMJACLSKIHB-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(7-10(14)12(2,3)4)13-8-11(15-5)16-6/h11H,7-8H2,1-6H3/b13-9+.
What are the key properties of 5-(2,2-dimethoxyethylimino)-2,2-dimethylhexan-3-one?
5-(2,2-dimethoxyethylimino)-2,2-dimethylhexan-3-one has a molecular weight of 229.32 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethoxyethylimino)-2,2-dimethylhexan-3-one is sourced from PubChem (CID 90704705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).