(Z)-4-[2,5-di(propan-2-yl)phenyl]-4-hydroxy-2-oxobut-3-enoic acid

C16H20O4 — CID 46201055

IUPAC(Z)-4-[2,5-di(propan-2-yl)phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCC(C)c1ccc(C(C)C)c(/C(O)=C/C(=O)C(=O)O)c1
InChIInChI=1S/C16H20O4/c1-9(2)11-5-6-12(10(3)4)13(7-11)14(17)8-15(18)16(19)20/h5-10,17H,1-4H3,(H,19,20)/b14-8-
InChIKeyYTIRCJBUYCTFMY-ZSOIEALJSA-N
MW276.33 g/mol
LogP3.49
Rot. Bonds5

About (Z)-4-[2,5-di(propan-2-yl)phenyl]-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-[2,5-di(propan-2-yl)phenyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 46201055) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (Z)-4-[2,5-di(propan-2-yl)phenyl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2,5-di(propan-2-yl)phenyl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID46201055
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(Z)-4-[2,5-di(propan-2-yl)phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCC(C)c1ccc(C(C)C)c(/C(O)=C/C(=O)C(=O)O)c1
InChIInChI=1S/C16H20O4/c1-9(2)11-5-6-12(10(3)4)13(7-11)14(17)8-15(18)16(19)20/h5-10,17H,1-4H3,(H,19,20)/b14-8-
InChIKeyYTIRCJBUYCTFMY-ZSOIEALJSA-N
XLogP3.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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2-[2,5-di(propan-2-yl)phenyl]-2-hydroxyacetic acid
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methyl 4-[2,5-di(propan-2-yl)benzoyl]benzoate
CID 71377628
2-hydroxy-5-propan-2-ylbenzoic acid
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1-[2,4-di(propan-2-yl)phenyl]-2-methylpropan-1-one
CID 43160225
2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc
CID 70405598
2-(2-methyl-4-propan-2-ylphenyl)propanoic acid
CID 175234713
2-(2-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid
CID 82297509
2-(methylamino)-5-propan-2-ylbenzoic acid
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CID 11979740

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2,5-di(propan-2-yl)phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[2,5-di(propan-2-yl)phenyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 46201055) is (Z)-4-[2,5-di(propan-2-yl)phenyl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[2,5-di(propan-2-yl)phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[2,5-di(propan-2-yl)phenyl]-4-hydroxy-2-oxobut-3-enoic acid is CC(C)c1ccc(C(C)C)c(/C(O)=C/C(=O)C(=O)O)c1.
What is the InChIKey of (Z)-4-[2,5-di(propan-2-yl)phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is YTIRCJBUYCTFMY-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H20O4/c1-9(2)11-5-6-12(10(3)4)13(7-11)14(17)8-15(18)16(19)20/h5-10,17H,1-4H3,(H,19,20)/b14-8-.
What are the key properties of (Z)-4-[2,5-di(propan-2-yl)phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[2,5-di(propan-2-yl)phenyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 276.33 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2,5-di(propan-2-yl)phenyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 46201055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).