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

C11H21NO2 — CID 86171230

IUPAC5-(2-methoxyethylimino)-2,2-dimethylhexan-3-one
SMILESCOCC/N=C(\C)CC(=O)C(C)(C)C
InChIInChI=1S/C11H21NO2/c1-9(12-6-7-14-5)8-10(13)11(2,3)4/h6-8H2,1-5H3/b12-9+
InChIKeyKBTWGAMCBYFICP-FMIVXFBMSA-N
MW199.29 g/mol
LogP2.10
Rot. Bonds5

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

5-(2-methoxyethylimino)-2,2-dimethylhexan-3-one (PubChem CID 86171230) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 5-(2-methoxyethylimino)-2,2-dimethylhexan-3-one.

Molecular Properties

Compound Name5-(2-methoxyethylimino)-2,2-dimethylhexan-3-one
PubChem CID86171230
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name5-(2-methoxyethylimino)-2,2-dimethylhexan-3-one
SMILESCOCC/N=C(\C)CC(=O)C(C)(C)C
InChIInChI=1S/C11H21NO2/c1-9(12-6-7-14-5)8-10(13)11(2,3)4/h6-8H2,1-5H3/b12-9+
InChIKeyKBTWGAMCBYFICP-FMIVXFBMSA-N
XLogP2.10
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethylimino)-2,2-dimethylhexan-3-one?
The IUPAC name of 5-(2-methoxyethylimino)-2,2-dimethylhexan-3-one (CID 86171230) is 5-(2-methoxyethylimino)-2,2-dimethylhexan-3-one.
What is the SMILES notation for 5-(2-methoxyethylimino)-2,2-dimethylhexan-3-one?
The canonical SMILES for 5-(2-methoxyethylimino)-2,2-dimethylhexan-3-one is COCC/N=C(\C)CC(=O)C(C)(C)C.
What is the InChIKey of 5-(2-methoxyethylimino)-2,2-dimethylhexan-3-one?
The InChIKey is KBTWGAMCBYFICP-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H21NO2/c1-9(12-6-7-14-5)8-10(13)11(2,3)4/h6-8H2,1-5H3/b12-9+.
What are the key properties of 5-(2-methoxyethylimino)-2,2-dimethylhexan-3-one?
5-(2-methoxyethylimino)-2,2-dimethylhexan-3-one has a molecular weight of 199.29 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethylimino)-2,2-dimethylhexan-3-one is sourced from PubChem (CID 86171230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).