4-ethyl-4-methyl-1-methyliminoheptan-3-one

C11H21NO — CID 123234031

IUPAC4-ethyl-4-methyl-1-methyliminoheptan-3-one
SMILESCCCC(C)(CC)C(=O)C/C=N/C
InChIInChI=1S/C11H21NO/c1-5-8-11(3,6-2)10(13)7-9-12-4/h9H,5-8H2,1-4H3/b12-9+
InChIKeyBNKMVVBHGUPKPW-FMIVXFBMSA-N
MW183.29 g/mol
LogP2.86
Rot. Bonds6

About 4-ethyl-4-methyl-1-methyliminoheptan-3-one

4-ethyl-4-methyl-1-methyliminoheptan-3-one (PubChem CID 123234031) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 4-ethyl-4-methyl-1-methyliminoheptan-3-one.

Molecular Properties

Compound Name4-ethyl-4-methyl-1-methyliminoheptan-3-one
PubChem CID123234031
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name4-ethyl-4-methyl-1-methyliminoheptan-3-one
SMILESCCCC(C)(CC)C(=O)C/C=N/C
InChIInChI=1S/C11H21NO/c1-5-8-11(3,6-2)10(13)7-9-12-4/h9H,5-8H2,1-4H3/b12-9+
InChIKeyBNKMVVBHGUPKPW-FMIVXFBMSA-N
XLogP2.86
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.86
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 4-ethyl-4-methyl-1-methyliminoheptan-3-one?
The IUPAC name of 4-ethyl-4-methyl-1-methyliminoheptan-3-one (CID 123234031) is 4-ethyl-4-methyl-1-methyliminoheptan-3-one.
What is the SMILES notation for 4-ethyl-4-methyl-1-methyliminoheptan-3-one?
The canonical SMILES for 4-ethyl-4-methyl-1-methyliminoheptan-3-one is CCCC(C)(CC)C(=O)C/C=N/C.
What is the InChIKey of 4-ethyl-4-methyl-1-methyliminoheptan-3-one?
The InChIKey is BNKMVVBHGUPKPW-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H21NO/c1-5-8-11(3,6-2)10(13)7-9-12-4/h9H,5-8H2,1-4H3/b12-9+.
What are the key properties of 4-ethyl-4-methyl-1-methyliminoheptan-3-one?
4-ethyl-4-methyl-1-methyliminoheptan-3-one has a molecular weight of 183.29 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-methyl-1-methyliminoheptan-3-one is sourced from PubChem (CID 123234031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).