2-methyl-7-(2-methylpropylimino)heptan-3-one

C12H23NO — CID 122676926

IUPAC2-methyl-7-(2-methylpropylimino)heptan-3-one
SMILESCC(C)C/N=C/CCCC(=O)C(C)C
InChIInChI=1S/C12H23NO/c1-10(2)9-13-8-6-5-7-12(14)11(3)4/h8,10-11H,5-7,9H2,1-4H3/b13-8+
InChIKeyWZKDDXWSOFSXHR-MDWZMJQESA-N
MW197.32 g/mol
LogP3.11
Rot. Bonds7

About 2-methyl-7-(2-methylpropylimino)heptan-3-one

2-methyl-7-(2-methylpropylimino)heptan-3-one (PubChem CID 122676926) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 2-methyl-7-(2-methylpropylimino)heptan-3-one.

Molecular Properties

Compound Name2-methyl-7-(2-methylpropylimino)heptan-3-one
PubChem CID122676926
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name2-methyl-7-(2-methylpropylimino)heptan-3-one
SMILESCC(C)C/N=C/CCCC(=O)C(C)C
InChIInChI=1S/C12H23NO/c1-10(2)9-13-8-6-5-7-12(14)11(3)4/h8,10-11H,5-7,9H2,1-4H3/b13-8+
InChIKeyWZKDDXWSOFSXHR-MDWZMJQESA-N
XLogP3.11
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-methyl-7-(2-methylpropylimino)heptan-3-one?
The IUPAC name of 2-methyl-7-(2-methylpropylimino)heptan-3-one (CID 122676926) is 2-methyl-7-(2-methylpropylimino)heptan-3-one.
What is the SMILES notation for 2-methyl-7-(2-methylpropylimino)heptan-3-one?
The canonical SMILES for 2-methyl-7-(2-methylpropylimino)heptan-3-one is CC(C)C/N=C/CCCC(=O)C(C)C.
What is the InChIKey of 2-methyl-7-(2-methylpropylimino)heptan-3-one?
The InChIKey is WZKDDXWSOFSXHR-MDWZMJQESA-N. The full InChI is InChI=1S/C12H23NO/c1-10(2)9-13-8-6-5-7-12(14)11(3)4/h8,10-11H,5-7,9H2,1-4H3/b13-8+.
What are the key properties of 2-methyl-7-(2-methylpropylimino)heptan-3-one?
2-methyl-7-(2-methylpropylimino)heptan-3-one has a molecular weight of 197.32 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(2-methylpropylimino)heptan-3-one is sourced from PubChem (CID 122676926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).