7-(dimethylamino)hepta-4,6-dien-3-one

C9H15NO — CID 85441702

IUPAC7-(dimethylamino)hepta-4,6-dien-3-one
SMILESCCC(=O)C=CC=CN(C)C
InChIInChI=1S/C9H15NO/c1-4-9(11)7-5-6-8-10(2)3/h5-8H,4H2,1-3H3
InChIKeyVERVVHILGVGNJC-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.60
Rot. Bonds4

About 7-(dimethylamino)hepta-4,6-dien-3-one

7-(dimethylamino)hepta-4,6-dien-3-one (PubChem CID 85441702) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 7-(dimethylamino)hepta-4,6-dien-3-one.

Molecular Properties

Compound Name7-(dimethylamino)hepta-4,6-dien-3-one
PubChem CID85441702
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name7-(dimethylamino)hepta-4,6-dien-3-one
SMILESCCC(=O)C=CC=CN(C)C
InChIInChI=1S/C9H15NO/c1-4-9(11)7-5-6-8-10(2)3/h5-8H,4H2,1-3H3
InChIKeyVERVVHILGVGNJC-UHFFFAOYSA-N
XLogP1.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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 7-(dimethylamino)hepta-4,6-dien-3-one?
The IUPAC name of 7-(dimethylamino)hepta-4,6-dien-3-one (CID 85441702) is 7-(dimethylamino)hepta-4,6-dien-3-one.
What is the SMILES notation for 7-(dimethylamino)hepta-4,6-dien-3-one?
The canonical SMILES for 7-(dimethylamino)hepta-4,6-dien-3-one is CCC(=O)C=CC=CN(C)C.
What is the InChIKey of 7-(dimethylamino)hepta-4,6-dien-3-one?
The InChIKey is VERVVHILGVGNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-4-9(11)7-5-6-8-10(2)3/h5-8H,4H2,1-3H3.
What are the key properties of 7-(dimethylamino)hepta-4,6-dien-3-one?
7-(dimethylamino)hepta-4,6-dien-3-one has a molecular weight of 153.22 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)hepta-4,6-dien-3-one is sourced from PubChem (CID 85441702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).