3-(2-methylbutylimino)butan-2-one

C9H17NO — CID 123975737

IUPAC3-(2-methylbutylimino)butan-2-one
SMILESCCC(C)C/N=C(\C)C(C)=O
InChIInChI=1S/C9H17NO/c1-5-7(2)6-10-8(3)9(4)11/h7H,5-6H2,1-4H3/b10-8+
InChIKeyKFGXKPDIMCAJKI-CSKARUKUSA-N
MW155.24 g/mol
LogP2.08
Rot. Bonds4

About 3-(2-methylbutylimino)butan-2-one

3-(2-methylbutylimino)butan-2-one (PubChem CID 123975737) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 3-(2-methylbutylimino)butan-2-one.

Molecular Properties

Compound Name3-(2-methylbutylimino)butan-2-one
PubChem CID123975737
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name3-(2-methylbutylimino)butan-2-one
SMILESCCC(C)C/N=C(\C)C(C)=O
InChIInChI=1S/C9H17NO/c1-5-7(2)6-10-8(3)9(4)11/h7H,5-6H2,1-4H3/b10-8+
InChIKeyKFGXKPDIMCAJKI-CSKARUKUSA-N
XLogP2.08
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutylimino)butan-2-one?
The IUPAC name of 3-(2-methylbutylimino)butan-2-one (CID 123975737) is 3-(2-methylbutylimino)butan-2-one.
What is the SMILES notation for 3-(2-methylbutylimino)butan-2-one?
The canonical SMILES for 3-(2-methylbutylimino)butan-2-one is CCC(C)C/N=C(\C)C(C)=O.
What is the InChIKey of 3-(2-methylbutylimino)butan-2-one?
The InChIKey is KFGXKPDIMCAJKI-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17NO/c1-5-7(2)6-10-8(3)9(4)11/h7H,5-6H2,1-4H3/b10-8+.
What are the key properties of 3-(2-methylbutylimino)butan-2-one?
3-(2-methylbutylimino)butan-2-one has a molecular weight of 155.24 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutylimino)butan-2-one is sourced from PubChem (CID 123975737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).