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

C12H23NO — CID 166745383

IUPAC(Z)-2,2,6,6-tetramethyl-5-(methylamino)hept-4-en-3-one
SMILESCN/C(=C\C(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H23NO/c1-11(2,3)9(13-7)8-10(14)12(4,5)6/h8,13H,1-7H3/b9-8-
InChIKeyMPLWQQHCQQIDLX-HJWRWDBZSA-N
MW197.32 g/mol
LogP2.75
Rot. Bonds2

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

(Z)-2,2,6,6-tetramethyl-5-(methylamino)hept-4-en-3-one (PubChem CID 166745383) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is (Z)-2,2,6,6-tetramethyl-5-(methylamino)hept-4-en-3-one.

Molecular Properties

Compound Name(Z)-2,2,6,6-tetramethyl-5-(methylamino)hept-4-en-3-one
PubChem CID166745383
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name(Z)-2,2,6,6-tetramethyl-5-(methylamino)hept-4-en-3-one
SMILESCN/C(=C\C(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H23NO/c1-11(2,3)9(13-7)8-10(14)12(4,5)6/h8,13H,1-7H3/b9-8-
InChIKeyMPLWQQHCQQIDLX-HJWRWDBZSA-N
XLogP2.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.75
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 (Z)-2,2,6,6-tetramethyl-5-(methylamino)hept-4-en-3-one?
The IUPAC name of (Z)-2,2,6,6-tetramethyl-5-(methylamino)hept-4-en-3-one (CID 166745383) is (Z)-2,2,6,6-tetramethyl-5-(methylamino)hept-4-en-3-one.
What is the SMILES notation for (Z)-2,2,6,6-tetramethyl-5-(methylamino)hept-4-en-3-one?
The canonical SMILES for (Z)-2,2,6,6-tetramethyl-5-(methylamino)hept-4-en-3-one is CN/C(=C\C(=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (Z)-2,2,6,6-tetramethyl-5-(methylamino)hept-4-en-3-one?
The InChIKey is MPLWQQHCQQIDLX-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H23NO/c1-11(2,3)9(13-7)8-10(14)12(4,5)6/h8,13H,1-7H3/b9-8-.
What are the key properties of (Z)-2,2,6,6-tetramethyl-5-(methylamino)hept-4-en-3-one?
(Z)-2,2,6,6-tetramethyl-5-(methylamino)hept-4-en-3-one has a molecular weight of 197.32 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,2,6,6-tetramethyl-5-(methylamino)hept-4-en-3-one is sourced from PubChem (CID 166745383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).