(E)-4-(3,3-dimethyl-1-phenylbutan-2-yl)oxy-4-oxobut-2-enoic acid

C16H20O4 — CID 67914393

IUPAC(E)-4-(3,3-dimethyl-1-phenylbutan-2-yl)oxy-4-oxobut-2-enoic acid
SMILESCC(C)(C)C(Cc1ccccc1)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C16H20O4/c1-16(2,3)13(11-12-7-5-4-6-8-12)20-15(19)10-9-14(17)18/h4-10,13H,11H2,1-3H3,(H,17,18)/b10-9+
InChIKeyUPBIAVBDRGURKN-MDZDMXLPSA-N
MW276.33 g/mol
LogP2.83
Rot. Bonds5

About (E)-4-(3,3-dimethyl-1-phenylbutan-2-yl)oxy-4-oxobut-2-enoic acid

(E)-4-(3,3-dimethyl-1-phenylbutan-2-yl)oxy-4-oxobut-2-enoic acid (PubChem CID 67914393) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (E)-4-(3,3-dimethyl-1-phenylbutan-2-yl)oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3,3-dimethyl-1-phenylbutan-2-yl)oxy-4-oxobut-2-enoic acid
PubChem CID67914393
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(E)-4-(3,3-dimethyl-1-phenylbutan-2-yl)oxy-4-oxobut-2-enoic acid
SMILESCC(C)(C)C(Cc1ccccc1)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C16H20O4/c1-16(2,3)13(11-12-7-5-4-6-8-12)20-15(19)10-9-14(17)18/h4-10,13H,11H2,1-3H3,(H,17,18)/b10-9+
InChIKeyUPBIAVBDRGURKN-MDZDMXLPSA-N
XLogP2.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(3,3-dimethyl-1-phenylbutan-2-yl)oxy-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-benzyl-3,3-dimethylbutanal
CID 12021277
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
4-(1-benzoyloxy-2-methylpropoxy)-4-oxobut-2-enoic acid
CID 123762237
4-(1-chloro-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
CID 175736574
(3-chloro-3-methyl-1-phenylbutan-2-yl) 2-methylprop-2-enoate
CID 68660324
[1-(4-aminophenyl)-3,3-dimethylbutan-2-yl] carbamate
CID 67217930
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
(E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid
CID 18458468
4-O-(1-acetyloxy-1-oxo-3-phenylpropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
CID 87707085
(E)-4,4-dimethyl-5-phenylpent-2-enoic acid
CID 22261491
acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
CID 162225778
(E,5S)-5-acetamido-4-oxo-6-phenylhex-2-enoic acid
CID 91974006

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,3-dimethyl-1-phenylbutan-2-yl)oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(3,3-dimethyl-1-phenylbutan-2-yl)oxy-4-oxobut-2-enoic acid (CID 67914393) is (E)-4-(3,3-dimethyl-1-phenylbutan-2-yl)oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(3,3-dimethyl-1-phenylbutan-2-yl)oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(3,3-dimethyl-1-phenylbutan-2-yl)oxy-4-oxobut-2-enoic acid is CC(C)(C)C(Cc1ccccc1)OC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(3,3-dimethyl-1-phenylbutan-2-yl)oxy-4-oxobut-2-enoic acid?
The InChIKey is UPBIAVBDRGURKN-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H20O4/c1-16(2,3)13(11-12-7-5-4-6-8-12)20-15(19)10-9-14(17)18/h4-10,13H,11H2,1-3H3,(H,17,18)/b10-9+.
What are the key properties of (E)-4-(3,3-dimethyl-1-phenylbutan-2-yl)oxy-4-oxobut-2-enoic acid?
(E)-4-(3,3-dimethyl-1-phenylbutan-2-yl)oxy-4-oxobut-2-enoic acid has a molecular weight of 276.33 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,3-dimethyl-1-phenylbutan-2-yl)oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 67914393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).