2,2-dimethyl-6-(2-methylbutylideneamino)hexan-3-one

C13H25NO — CID 174310714

IUPAC2,2-dimethyl-6-(2-methylbutylideneamino)hexan-3-one
SMILESCCC(C)/C=N/CCCC(=O)C(C)(C)C
InChIInChI=1S/C13H25NO/c1-6-11(2)10-14-9-7-8-12(15)13(3,4)5/h10-11H,6-9H2,1-5H3/b14-10+
InChIKeyMHYJCQRSYZBESM-GXDHUFHOSA-N
MW211.35 g/mol
LogP3.50
Rot. Bonds6

About 2,2-dimethyl-6-(2-methylbutylideneamino)hexan-3-one

2,2-dimethyl-6-(2-methylbutylideneamino)hexan-3-one (PubChem CID 174310714) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2-methylbutylideneamino)hexan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-6-(2-methylbutylideneamino)hexan-3-one
PubChem CID174310714
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name2,2-dimethyl-6-(2-methylbutylideneamino)hexan-3-one
SMILESCCC(C)/C=N/CCCC(=O)C(C)(C)C
InChIInChI=1S/C13H25NO/c1-6-11(2)10-14-9-7-8-12(15)13(3,4)5/h10-11H,6-9H2,1-5H3/b14-10+
InChIKeyMHYJCQRSYZBESM-GXDHUFHOSA-N
XLogP3.50
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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': '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 2,2-dimethyl-6-(2-methylbutylideneamino)hexan-3-one?
The IUPAC name of 2,2-dimethyl-6-(2-methylbutylideneamino)hexan-3-one (CID 174310714) is 2,2-dimethyl-6-(2-methylbutylideneamino)hexan-3-one.
What is the SMILES notation for 2,2-dimethyl-6-(2-methylbutylideneamino)hexan-3-one?
The canonical SMILES for 2,2-dimethyl-6-(2-methylbutylideneamino)hexan-3-one is CCC(C)/C=N/CCCC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-6-(2-methylbutylideneamino)hexan-3-one?
The InChIKey is MHYJCQRSYZBESM-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H25NO/c1-6-11(2)10-14-9-7-8-12(15)13(3,4)5/h10-11H,6-9H2,1-5H3/b14-10+.
What are the key properties of 2,2-dimethyl-6-(2-methylbutylideneamino)hexan-3-one?
2,2-dimethyl-6-(2-methylbutylideneamino)hexan-3-one has a molecular weight of 211.35 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(2-methylbutylideneamino)hexan-3-one is sourced from PubChem (CID 174310714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).