2-methyl-6-(2-methylbutan-2-ylamino)hex-1-en-3-one

C12H23NO — CID 90949899

IUPAC2-methyl-6-(2-methylbutan-2-ylamino)hex-1-en-3-one
SMILESC=C(C)C(=O)CCCNC(C)(C)CC
InChIInChI=1S/C12H23NO/c1-6-12(4,5)13-9-7-8-11(14)10(2)3/h13H,2,6-9H2,1,3-5H3
InChIKeyOZNJEHWVEHDVAL-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.69
Rot. Bonds7

About 2-methyl-6-(2-methylbutan-2-ylamino)hex-1-en-3-one

2-methyl-6-(2-methylbutan-2-ylamino)hex-1-en-3-one (PubChem CID 90949899) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 2-methyl-6-(2-methylbutan-2-ylamino)hex-1-en-3-one.

Molecular Properties

Compound Name2-methyl-6-(2-methylbutan-2-ylamino)hex-1-en-3-one
PubChem CID90949899
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name2-methyl-6-(2-methylbutan-2-ylamino)hex-1-en-3-one
SMILESC=C(C)C(=O)CCCNC(C)(C)CC
InChIInChI=1S/C12H23NO/c1-6-12(4,5)13-9-7-8-11(14)10(2)3/h13H,2,6-9H2,1,3-5H3
InChIKeyOZNJEHWVEHDVAL-UHFFFAOYSA-N
XLogP2.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-methylbutan-2-ylamino)hex-1-en-3-one?
The IUPAC name of 2-methyl-6-(2-methylbutan-2-ylamino)hex-1-en-3-one (CID 90949899) is 2-methyl-6-(2-methylbutan-2-ylamino)hex-1-en-3-one.
What is the SMILES notation for 2-methyl-6-(2-methylbutan-2-ylamino)hex-1-en-3-one?
The canonical SMILES for 2-methyl-6-(2-methylbutan-2-ylamino)hex-1-en-3-one is C=C(C)C(=O)CCCNC(C)(C)CC.
What is the InChIKey of 2-methyl-6-(2-methylbutan-2-ylamino)hex-1-en-3-one?
The InChIKey is OZNJEHWVEHDVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-6-12(4,5)13-9-7-8-11(14)10(2)3/h13H,2,6-9H2,1,3-5H3.
What are the key properties of 2-methyl-6-(2-methylbutan-2-ylamino)hex-1-en-3-one?
2-methyl-6-(2-methylbutan-2-ylamino)hex-1-en-3-one has a molecular weight of 197.32 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-methylbutan-2-ylamino)hex-1-en-3-one is sourced from PubChem (CID 90949899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).