(E,3R)-6-(methylamino)-3-(2-methylpropyl)hex-4-en-2-one

C11H21NO — CID 58143625

IUPAC(E,3R)-6-(methylamino)-3-(2-methylpropyl)hex-4-en-2-one
SMILESCNC/C=C/[C@@H](CC(C)C)C(C)=O
InChIInChI=1S/C11H21NO/c1-9(2)8-11(10(3)13)6-5-7-12-4/h5-6,9,11-12H,7-8H2,1-4H3/b6-5+/t11-/m0/s1
InChIKeyQFGHTVISITVCAI-QRGHLMKCSA-N
MW183.29 g/mol
LogP2.01
Rot. Bonds6

About (E,3R)-6-(methylamino)-3-(2-methylpropyl)hex-4-en-2-one

(E,3R)-6-(methylamino)-3-(2-methylpropyl)hex-4-en-2-one (PubChem CID 58143625) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is (E,3R)-6-(methylamino)-3-(2-methylpropyl)hex-4-en-2-one.

Molecular Properties

Compound Name(E,3R)-6-(methylamino)-3-(2-methylpropyl)hex-4-en-2-one
PubChem CID58143625
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name(E,3R)-6-(methylamino)-3-(2-methylpropyl)hex-4-en-2-one
SMILESCNC/C=C/[C@@H](CC(C)C)C(C)=O
InChIInChI=1S/C11H21NO/c1-9(2)8-11(10(3)13)6-5-7-12-4/h5-6,9,11-12H,7-8H2,1-4H3/b6-5+/t11-/m0/s1
InChIKeyQFGHTVISITVCAI-QRGHLMKCSA-N
XLogP2.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3R)-6-(methylamino)-3-(2-methylpropyl)hex-4-en-2-one?
The IUPAC name of (E,3R)-6-(methylamino)-3-(2-methylpropyl)hex-4-en-2-one (CID 58143625) is (E,3R)-6-(methylamino)-3-(2-methylpropyl)hex-4-en-2-one.
What is the SMILES notation for (E,3R)-6-(methylamino)-3-(2-methylpropyl)hex-4-en-2-one?
The canonical SMILES for (E,3R)-6-(methylamino)-3-(2-methylpropyl)hex-4-en-2-one is CNC/C=C/[C@@H](CC(C)C)C(C)=O.
What is the InChIKey of (E,3R)-6-(methylamino)-3-(2-methylpropyl)hex-4-en-2-one?
The InChIKey is QFGHTVISITVCAI-QRGHLMKCSA-N. The full InChI is InChI=1S/C11H21NO/c1-9(2)8-11(10(3)13)6-5-7-12-4/h5-6,9,11-12H,7-8H2,1-4H3/b6-5+/t11-/m0/s1.
What are the key properties of (E,3R)-6-(methylamino)-3-(2-methylpropyl)hex-4-en-2-one?
(E,3R)-6-(methylamino)-3-(2-methylpropyl)hex-4-en-2-one has a molecular weight of 183.29 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-6-(methylamino)-3-(2-methylpropyl)hex-4-en-2-one is sourced from PubChem (CID 58143625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).