5-(dimethylamino)pent-3-en-2-one

C7H13NO — CID 72739045

IUPAC5-(dimethylamino)pent-3-en-2-one
SMILESCC(=O)C=CCN(C)C
InChIInChI=1S/C7H13NO/c1-7(9)5-4-6-8(2)3/h4-5H,6H2,1-3H3
InChIKeyZWRJENLSGKLJMK-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.69
Rot. Bonds3

About 5-(dimethylamino)pent-3-en-2-one

5-(dimethylamino)pent-3-en-2-one (PubChem CID 72739045) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 5-(dimethylamino)pent-3-en-2-one.

Molecular Properties

Compound Name5-(dimethylamino)pent-3-en-2-one
PubChem CID72739045
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name5-(dimethylamino)pent-3-en-2-one
SMILESCC(=O)C=CCN(C)C
InChIInChI=1S/C7H13NO/c1-7(9)5-4-6-8(2)3/h4-5H,6H2,1-3H3
InChIKeyZWRJENLSGKLJMK-UHFFFAOYSA-N
XLogP0.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.69
H-Bond Donors ≤ 50
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 5-(dimethylamino)pent-3-en-2-one?
The IUPAC name of 5-(dimethylamino)pent-3-en-2-one (CID 72739045) is 5-(dimethylamino)pent-3-en-2-one.
What is the SMILES notation for 5-(dimethylamino)pent-3-en-2-one?
The canonical SMILES for 5-(dimethylamino)pent-3-en-2-one is CC(=O)C=CCN(C)C.
What is the InChIKey of 5-(dimethylamino)pent-3-en-2-one?
The InChIKey is ZWRJENLSGKLJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-7(9)5-4-6-8(2)3/h4-5H,6H2,1-3H3.
What are the key properties of 5-(dimethylamino)pent-3-en-2-one?
5-(dimethylamino)pent-3-en-2-one has a molecular weight of 127.19 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)pent-3-en-2-one is sourced from PubChem (CID 72739045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).