(E)-5,5-dimethyl-1-(methylamino)hept-2-en-4-one;ethane

C12H25NO — CID 145078658

IUPAC(E)-5,5-dimethyl-1-(methylamino)hept-2-en-4-one;ethane
SMILESCC.CCC(C)(C)C(=O)/C=C/CNC
InChIInChI=1S/C10H19NO.C2H6/c1-5-10(2,3)9(12)7-6-8-11-4;1-2/h6-7,11H,5,8H2,1-4H3;1-2H3/b7-6+;
InChIKeyGFUIRYJXLUYTMB-UHDJGPCESA-N
MW199.34 g/mol
LogP2.79
Rot. Bonds5

About (E)-5,5-dimethyl-1-(methylamino)hept-2-en-4-one;ethane

(E)-5,5-dimethyl-1-(methylamino)hept-2-en-4-one;ethane (PubChem CID 145078658) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is (E)-5,5-dimethyl-1-(methylamino)hept-2-en-4-one;ethane.

Molecular Properties

Compound Name(E)-5,5-dimethyl-1-(methylamino)hept-2-en-4-one;ethane
PubChem CID145078658
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name(E)-5,5-dimethyl-1-(methylamino)hept-2-en-4-one;ethane
SMILESCC.CCC(C)(C)C(=O)/C=C/CNC
InChIInChI=1S/C10H19NO.C2H6/c1-5-10(2,3)9(12)7-6-8-11-4;1-2/h6-7,11H,5,8H2,1-4H3;1-2H3/b7-6+;
InChIKeyGFUIRYJXLUYTMB-UHDJGPCESA-N
XLogP2.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.79
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 (E)-5,5-dimethyl-1-(methylamino)hept-2-en-4-one;ethane?
The IUPAC name of (E)-5,5-dimethyl-1-(methylamino)hept-2-en-4-one;ethane (CID 145078658) is (E)-5,5-dimethyl-1-(methylamino)hept-2-en-4-one;ethane.
What is the SMILES notation for (E)-5,5-dimethyl-1-(methylamino)hept-2-en-4-one;ethane?
The canonical SMILES for (E)-5,5-dimethyl-1-(methylamino)hept-2-en-4-one;ethane is CC.CCC(C)(C)C(=O)/C=C/CNC.
What is the InChIKey of (E)-5,5-dimethyl-1-(methylamino)hept-2-en-4-one;ethane?
The InChIKey is GFUIRYJXLUYTMB-UHDJGPCESA-N. The full InChI is InChI=1S/C10H19NO.C2H6/c1-5-10(2,3)9(12)7-6-8-11-4;1-2/h6-7,11H,5,8H2,1-4H3;1-2H3/b7-6+;.
What are the key properties of (E)-5,5-dimethyl-1-(methylamino)hept-2-en-4-one;ethane?
(E)-5,5-dimethyl-1-(methylamino)hept-2-en-4-one;ethane has a molecular weight of 199.34 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5-dimethyl-1-(methylamino)hept-2-en-4-one;ethane is sourced from PubChem (CID 145078658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).