(E)-4-(dimethylamino)-4-(3,4-dimethylphenyl)but-2-enoic acid

C14H19NO2 — CID 116910709

IUPAC(E)-4-(dimethylamino)-4-(3,4-dimethylphenyl)but-2-enoic acid
SMILESCc1ccc(C(/C=C/C(=O)O)N(C)C)cc1C
InChIInChI=1S/C14H19NO2/c1-10-5-6-12(9-11(10)2)13(15(3)4)7-8-14(16)17/h5-9,13H,1-4H3,(H,16,17)/b8-7+
InChIKeyVRBWNIFUHFGISO-BQYQJAHWSA-N
MW233.31 g/mol
LogP2.55
Rot. Bonds4

About (E)-4-(dimethylamino)-4-(3,4-dimethylphenyl)but-2-enoic acid

(E)-4-(dimethylamino)-4-(3,4-dimethylphenyl)but-2-enoic acid (PubChem CID 116910709) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-4-(3,4-dimethylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-4-(3,4-dimethylphenyl)but-2-enoic acid
PubChem CID116910709
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(E)-4-(dimethylamino)-4-(3,4-dimethylphenyl)but-2-enoic acid
SMILESCc1ccc(C(/C=C/C(=O)O)N(C)C)cc1C
InChIInChI=1S/C14H19NO2/c1-10-5-6-12(9-11(10)2)13(15(3)4)7-8-14(16)17/h5-9,13H,1-4H3,(H,16,17)/b8-7+
InChIKeyVRBWNIFUHFGISO-BQYQJAHWSA-N
XLogP2.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(4-bromophenyl)-4-(dimethylamino)but-2-enoic acid
CID 116910714
(E)-4-(dimethylamino)-4-(4-ethylsulfanylphenyl)but-2-enoic acid
CID 116910766
(E)-4-(dimethylamino)-4-(1H-pyrrol-2-yl)but-2-enoic acid
CID 116910754
4-(dimethylamino)-4-(3,4-dimethylphenyl)-2,2-dimethylbutanoic acid
CID 116908309
2-(3,4-dimethylphenyl)-3-methylbutanoic acid
CID 12604022
(E)-4-(4-fluoro-3-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956277
3-(3,4-dimethylphenyl)-2-methylbutanoic acid
CID 79729840
(E)-4-amino-4-(4-methylphenyl)but-2-enoic acid
CID 116940805
2-(3,4-dimethylphenyl)-2-methoxyacetic acid
CID 83224323
(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243
3-(3,4-dimethylphenyl)-2-hydroxy-2-methylbutanoic acid
CID 79304600
3-(3,4-dimethylphenyl)-3-phenylpropanoic acid
CID 166063960

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-4-(3,4-dimethylphenyl)but-2-enoic acid?
The IUPAC name of (E)-4-(dimethylamino)-4-(3,4-dimethylphenyl)but-2-enoic acid (CID 116910709) is (E)-4-(dimethylamino)-4-(3,4-dimethylphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(dimethylamino)-4-(3,4-dimethylphenyl)but-2-enoic acid?
The canonical SMILES for (E)-4-(dimethylamino)-4-(3,4-dimethylphenyl)but-2-enoic acid is Cc1ccc(C(/C=C/C(=O)O)N(C)C)cc1C.
What is the InChIKey of (E)-4-(dimethylamino)-4-(3,4-dimethylphenyl)but-2-enoic acid?
The InChIKey is VRBWNIFUHFGISO-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10-5-6-12(9-11(10)2)13(15(3)4)7-8-14(16)17/h5-9,13H,1-4H3,(H,16,17)/b8-7+.
What are the key properties of (E)-4-(dimethylamino)-4-(3,4-dimethylphenyl)but-2-enoic acid?
(E)-4-(dimethylamino)-4-(3,4-dimethylphenyl)but-2-enoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-4-(3,4-dimethylphenyl)but-2-enoic acid is sourced from PubChem (CID 116910709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).