6-(dimethylamino)-3-methylhexa-3,5-dien-2-one

C9H15NO — CID 59767448

IUPAC6-(dimethylamino)-3-methylhexa-3,5-dien-2-one
SMILESCC(=O)C(C)=CC=CN(C)C
InChIInChI=1S/C9H15NO/c1-8(9(2)11)6-5-7-10(3)4/h5-7H,1-4H3
InChIKeyIRBQINGCXMNRAV-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.60
Rot. Bonds3

About 6-(dimethylamino)-3-methylhexa-3,5-dien-2-one

6-(dimethylamino)-3-methylhexa-3,5-dien-2-one (PubChem CID 59767448) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 6-(dimethylamino)-3-methylhexa-3,5-dien-2-one.

Molecular Properties

Compound Name6-(dimethylamino)-3-methylhexa-3,5-dien-2-one
PubChem CID59767448
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name6-(dimethylamino)-3-methylhexa-3,5-dien-2-one
SMILESCC(=O)C(C)=CC=CN(C)C
InChIInChI=1S/C9H15NO/c1-8(9(2)11)6-5-7-10(3)4/h5-7H,1-4H3
InChIKeyIRBQINGCXMNRAV-UHFFFAOYSA-N
XLogP1.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-3-methylhexa-3,5-dien-2-one?
The IUPAC name of 6-(dimethylamino)-3-methylhexa-3,5-dien-2-one (CID 59767448) is 6-(dimethylamino)-3-methylhexa-3,5-dien-2-one.
What is the SMILES notation for 6-(dimethylamino)-3-methylhexa-3,5-dien-2-one?
The canonical SMILES for 6-(dimethylamino)-3-methylhexa-3,5-dien-2-one is CC(=O)C(C)=CC=CN(C)C.
What is the InChIKey of 6-(dimethylamino)-3-methylhexa-3,5-dien-2-one?
The InChIKey is IRBQINGCXMNRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-8(9(2)11)6-5-7-10(3)4/h5-7H,1-4H3.
What are the key properties of 6-(dimethylamino)-3-methylhexa-3,5-dien-2-one?
6-(dimethylamino)-3-methylhexa-3,5-dien-2-one has a molecular weight of 153.22 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-3-methylhexa-3,5-dien-2-one is sourced from PubChem (CID 59767448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).