2,2,6-trimethyl-5-(methylamino)hept-4-en-3-one

C11H21NO — CID 3742830

IUPAC2,2,6-trimethyl-5-(methylamino)hept-4-en-3-one
SMILESCNC(=CC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C11H21NO/c1-8(2)9(12-6)7-10(13)11(3,4)5/h7-8,12H,1-6H3
InChIKeyVITRBQRTNLKKOQ-UHFFFAOYSA-N
MW183.29 g/mol
LogP2.36
Rot. Bonds3

About 2,2,6-trimethyl-5-(methylamino)hept-4-en-3-one

2,2,6-trimethyl-5-(methylamino)hept-4-en-3-one (PubChem CID 3742830) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 2,2,6-trimethyl-5-(methylamino)hept-4-en-3-one.

Molecular Properties

Compound Name2,2,6-trimethyl-5-(methylamino)hept-4-en-3-one
PubChem CID3742830
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name2,2,6-trimethyl-5-(methylamino)hept-4-en-3-one
SMILESCNC(=CC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C11H21NO/c1-8(2)9(12-6)7-10(13)11(3,4)5/h7-8,12H,1-6H3
InChIKeyVITRBQRTNLKKOQ-UHFFFAOYSA-N
XLogP2.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.36
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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Related Compounds

(3E,5Z)-N,2,5-trimethylhepta-3,5-dien-3-amine
CID 156745371
CID 158875389
CID 158875389
5-(2-hydroxypropylamino)-2,2-dimethylhex-4-en-3-one
CID 72589795
hexakis(propan-2-olate);bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);bis(zirconium(4+))
CID 139134387
propan-2-yl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate
CID 101400932
chromium;tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)
CID 5148179
tris((E)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);terbium
CID 71311421
copper;bis((E)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)
CID 53393500
bis(cobalt(3+));tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)
CID 170922988
CID 6849360
CID 6849360
erbium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
CID 134067804
tetrakis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);zirconium(4+)
CID 74370500

Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-5-(methylamino)hept-4-en-3-one?
The IUPAC name of 2,2,6-trimethyl-5-(methylamino)hept-4-en-3-one (CID 3742830) is 2,2,6-trimethyl-5-(methylamino)hept-4-en-3-one.
What is the SMILES notation for 2,2,6-trimethyl-5-(methylamino)hept-4-en-3-one?
The canonical SMILES for 2,2,6-trimethyl-5-(methylamino)hept-4-en-3-one is CNC(=CC(=O)C(C)(C)C)C(C)C.
What is the InChIKey of 2,2,6-trimethyl-5-(methylamino)hept-4-en-3-one?
The InChIKey is VITRBQRTNLKKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-8(2)9(12-6)7-10(13)11(3,4)5/h7-8,12H,1-6H3.
What are the key properties of 2,2,6-trimethyl-5-(methylamino)hept-4-en-3-one?
2,2,6-trimethyl-5-(methylamino)hept-4-en-3-one has a molecular weight of 183.29 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-5-(methylamino)hept-4-en-3-one is sourced from PubChem (CID 3742830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).