6,6-dimethyl-5-(2-methylpropylimino)heptan-2-one

C13H25NO — CID 10330797

IUPAC6,6-dimethyl-5-(2-methylpropylimino)heptan-2-one
SMILESCC(=O)CC/C(=N\CC(C)C)C(C)(C)C
InChIInChI=1S/C13H25NO/c1-10(2)9-14-12(13(4,5)6)8-7-11(3)15/h10H,7-9H2,1-6H3/b14-12+
InChIKeyMOHLOVTXXXCVFX-WYMLVPIESA-N
MW211.35 g/mol
LogP3.50
Rot. Bonds5

About 6,6-dimethyl-5-(2-methylpropylimino)heptan-2-one

6,6-dimethyl-5-(2-methylpropylimino)heptan-2-one (PubChem CID 10330797) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 6,6-dimethyl-5-(2-methylpropylimino)heptan-2-one.

Molecular Properties

Compound Name6,6-dimethyl-5-(2-methylpropylimino)heptan-2-one
PubChem CID10330797
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name6,6-dimethyl-5-(2-methylpropylimino)heptan-2-one
SMILESCC(=O)CC/C(=N\CC(C)C)C(C)(C)C
InChIInChI=1S/C13H25NO/c1-10(2)9-14-12(13(4,5)6)8-7-11(3)15/h10H,7-9H2,1-6H3/b14-12+
InChIKeyMOHLOVTXXXCVFX-WYMLVPIESA-N
XLogP3.50
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6,6-dimethyl-5-(2-methylpropylimino)heptan-2-one?
The IUPAC name of 6,6-dimethyl-5-(2-methylpropylimino)heptan-2-one (CID 10330797) is 6,6-dimethyl-5-(2-methylpropylimino)heptan-2-one.
What is the SMILES notation for 6,6-dimethyl-5-(2-methylpropylimino)heptan-2-one?
The canonical SMILES for 6,6-dimethyl-5-(2-methylpropylimino)heptan-2-one is CC(=O)CC/C(=N\CC(C)C)C(C)(C)C.
What is the InChIKey of 6,6-dimethyl-5-(2-methylpropylimino)heptan-2-one?
The InChIKey is MOHLOVTXXXCVFX-WYMLVPIESA-N. The full InChI is InChI=1S/C13H25NO/c1-10(2)9-14-12(13(4,5)6)8-7-11(3)15/h10H,7-9H2,1-6H3/b14-12+.
What are the key properties of 6,6-dimethyl-5-(2-methylpropylimino)heptan-2-one?
6,6-dimethyl-5-(2-methylpropylimino)heptan-2-one has a molecular weight of 211.35 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-5-(2-methylpropylimino)heptan-2-one is sourced from PubChem (CID 10330797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).