3,3-dimethyl-1-(propan-2-ylideneamino)butan-2-one

C9H17NO — CID 167593280

IUPAC3,3-dimethyl-1-(propan-2-ylideneamino)butan-2-one
SMILESCC(C)=NCC(=O)C(C)(C)C
InChIInChI=1S/C9H17NO/c1-7(2)10-6-8(11)9(3,4)5/h6H2,1-5H3
InChIKeyPDWMATKLILJJRI-UHFFFAOYSA-N
MW155.24 g/mol
LogP2.08
Rot. Bonds2

About 3,3-dimethyl-1-(propan-2-ylideneamino)butan-2-one

3,3-dimethyl-1-(propan-2-ylideneamino)butan-2-one (PubChem CID 167593280) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 3,3-dimethyl-1-(propan-2-ylideneamino)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(propan-2-ylideneamino)butan-2-one
PubChem CID167593280
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name3,3-dimethyl-1-(propan-2-ylideneamino)butan-2-one
SMILESCC(C)=NCC(=O)C(C)(C)C
InChIInChI=1S/C9H17NO/c1-7(2)10-6-8(11)9(3,4)5/h6H2,1-5H3
InChIKeyPDWMATKLILJJRI-UHFFFAOYSA-N
XLogP2.08
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(propan-2-ylideneamino)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(propan-2-ylideneamino)butan-2-one (CID 167593280) is 3,3-dimethyl-1-(propan-2-ylideneamino)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(propan-2-ylideneamino)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(propan-2-ylideneamino)butan-2-one is CC(C)=NCC(=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-(propan-2-ylideneamino)butan-2-one?
The InChIKey is PDWMATKLILJJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-7(2)10-6-8(11)9(3,4)5/h6H2,1-5H3.
What are the key properties of 3,3-dimethyl-1-(propan-2-ylideneamino)butan-2-one?
3,3-dimethyl-1-(propan-2-ylideneamino)butan-2-one has a molecular weight of 155.24 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(propan-2-ylideneamino)butan-2-one is sourced from PubChem (CID 167593280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).