5-(dimethylamino)-6-(4-methylphenyl)-6-oxohex-2-enoic acid

C15H19NO3 — CID 174567009

IUPAC5-(dimethylamino)-6-(4-methylphenyl)-6-oxohex-2-enoic acid
SMILESCc1ccc(C(=O)C(CC=CC(=O)O)N(C)C)cc1
InChIInChI=1S/C15H19NO3/c1-11-7-9-12(10-8-11)15(19)13(16(2)3)5-4-6-14(17)18/h4,6-10,13H,5H2,1-3H3,(H,17,18)
InChIKeyLVXZDWWYRJJHMB-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.14
Rot. Bonds6

About 5-(dimethylamino)-6-(4-methylphenyl)-6-oxohex-2-enoic acid

5-(dimethylamino)-6-(4-methylphenyl)-6-oxohex-2-enoic acid (PubChem CID 174567009) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 5-(dimethylamino)-6-(4-methylphenyl)-6-oxohex-2-enoic acid.

Molecular Properties

Compound Name5-(dimethylamino)-6-(4-methylphenyl)-6-oxohex-2-enoic acid
PubChem CID174567009
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name5-(dimethylamino)-6-(4-methylphenyl)-6-oxohex-2-enoic acid
SMILESCc1ccc(C(=O)C(CC=CC(=O)O)N(C)C)cc1
InChIInChI=1S/C15H19NO3/c1-11-7-9-12(10-8-11)15(19)13(16(2)3)5-4-6-14(17)18/h4,6-10,13H,5H2,1-3H3,(H,17,18)
InChIKeyLVXZDWWYRJJHMB-UHFFFAOYSA-N
XLogP2.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(dimethylamino)-1-(4-methylphenyl)butan-1-one
CID 124518637
(E)-4-(N,4-dimethylanilino)but-2-enoic acid
CID 62341561
2-[methyl-[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]acetic acid
CID 82476146
2-[methyl(pentan-3-yl)amino]-1-(4-methylphenyl)propan-1-one
CID 43796890
(Z)-but-2-enedioic acid;(2S)-2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one
CID 56960042
3-[methyl-[(4-methylphenyl)methyl]amino]prop-2-enoic acid
CID 79889279
2-bromo-3-(dimethylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride
CID 86276459
2-(dimethylamino)-1,3-diphenylpropan-1-one;hydrochloride
CID 15945335
(E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid
CID 115043674
CID 70455298
CID 70455298
(E)-4-(N,2,5-trimethylanilino)but-2-enoic acid
CID 115236953
2-(dimethylamino)-1-[4-(dimethylamino)phenyl]-3-phenylpropan-1-one
CID 67723970

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-6-(4-methylphenyl)-6-oxohex-2-enoic acid?
The IUPAC name of 5-(dimethylamino)-6-(4-methylphenyl)-6-oxohex-2-enoic acid (CID 174567009) is 5-(dimethylamino)-6-(4-methylphenyl)-6-oxohex-2-enoic acid.
What is the SMILES notation for 5-(dimethylamino)-6-(4-methylphenyl)-6-oxohex-2-enoic acid?
The canonical SMILES for 5-(dimethylamino)-6-(4-methylphenyl)-6-oxohex-2-enoic acid is Cc1ccc(C(=O)C(CC=CC(=O)O)N(C)C)cc1.
What is the InChIKey of 5-(dimethylamino)-6-(4-methylphenyl)-6-oxohex-2-enoic acid?
The InChIKey is LVXZDWWYRJJHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11-7-9-12(10-8-11)15(19)13(16(2)3)5-4-6-14(17)18/h4,6-10,13H,5H2,1-3H3,(H,17,18).
What are the key properties of 5-(dimethylamino)-6-(4-methylphenyl)-6-oxohex-2-enoic acid?
5-(dimethylamino)-6-(4-methylphenyl)-6-oxohex-2-enoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-6-(4-methylphenyl)-6-oxohex-2-enoic acid is sourced from PubChem (CID 174567009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).