2,5-dimethyl-4-(3-methylbutan-2-ylamino)hex-4-en-3-one

C13H25NO — CID 59096526

IUPAC2,5-dimethyl-4-(3-methylbutan-2-ylamino)hex-4-en-3-one
SMILESCC(C)=C(NC(C)C(C)C)C(=O)C(C)C
InChIInChI=1S/C13H25NO/c1-8(2)11(7)14-12(9(3)4)13(15)10(5)6/h8,10-11,14H,1-7H3
InChIKeyFQFRZPJFOVFLQL-UHFFFAOYSA-N
MW211.35 g/mol
LogP3.14
Rot. Bonds5

About 2,5-dimethyl-4-(3-methylbutan-2-ylamino)hex-4-en-3-one

2,5-dimethyl-4-(3-methylbutan-2-ylamino)hex-4-en-3-one (PubChem CID 59096526) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 2,5-dimethyl-4-(3-methylbutan-2-ylamino)hex-4-en-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-(3-methylbutan-2-ylamino)hex-4-en-3-one
PubChem CID59096526
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name2,5-dimethyl-4-(3-methylbutan-2-ylamino)hex-4-en-3-one
SMILESCC(C)=C(NC(C)C(C)C)C(=O)C(C)C
InChIInChI=1S/C13H25NO/c1-8(2)11(7)14-12(9(3)4)13(15)10(5)6/h8,10-11,14H,1-7H3
InChIKeyFQFRZPJFOVFLQL-UHFFFAOYSA-N
XLogP3.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(3-methylbutan-2-ylamino)hex-4-en-3-one?
The IUPAC name of 2,5-dimethyl-4-(3-methylbutan-2-ylamino)hex-4-en-3-one (CID 59096526) is 2,5-dimethyl-4-(3-methylbutan-2-ylamino)hex-4-en-3-one.
What is the SMILES notation for 2,5-dimethyl-4-(3-methylbutan-2-ylamino)hex-4-en-3-one?
The canonical SMILES for 2,5-dimethyl-4-(3-methylbutan-2-ylamino)hex-4-en-3-one is CC(C)=C(NC(C)C(C)C)C(=O)C(C)C.
What is the InChIKey of 2,5-dimethyl-4-(3-methylbutan-2-ylamino)hex-4-en-3-one?
The InChIKey is FQFRZPJFOVFLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-8(2)11(7)14-12(9(3)4)13(15)10(5)6/h8,10-11,14H,1-7H3.
What are the key properties of 2,5-dimethyl-4-(3-methylbutan-2-ylamino)hex-4-en-3-one?
2,5-dimethyl-4-(3-methylbutan-2-ylamino)hex-4-en-3-one has a molecular weight of 211.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(3-methylbutan-2-ylamino)hex-4-en-3-one is sourced from PubChem (CID 59096526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).