2-hydroxy-3,4-di(propan-2-yl)benzoic acid;2,2,2-trichloroacetic acid

C15H19Cl3O5 — CID 70556337

IUPAC2-hydroxy-3,4-di(propan-2-yl)benzoic acid;2,2,2-trichloroacetic acid
SMILESCC(C)c1ccc(C(=O)O)c(O)c1C(C)C.O=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C13H18O3.C2HCl3O2/c1-7(2)9-5-6-10(13(15)16)12(14)11(9)8(3)4;3-2(4,5)1(6)7/h5-8,14H,1-4H3,(H,15,16);(H,6,7)
InChIKeyZDWTVQNWHFNONV-UHFFFAOYSA-N
MW385.67 g/mol
LogP4.78
Rot. Bonds3

About 2-hydroxy-3,4-di(propan-2-yl)benzoic acid;2,2,2-trichloroacetic acid

2-hydroxy-3,4-di(propan-2-yl)benzoic acid;2,2,2-trichloroacetic acid (PubChem CID 70556337) has the molecular formula C15H19Cl3O5 and a molecular weight of 385.67 g/mol. Its IUPAC name is 2-hydroxy-3,4-di(propan-2-yl)benzoic acid;2,2,2-trichloroacetic acid.

Molecular Properties

Compound Name2-hydroxy-3,4-di(propan-2-yl)benzoic acid;2,2,2-trichloroacetic acid
PubChem CID70556337
Molecular FormulaC15H19Cl3O5
Molecular Weight385.67 g/mol
Exact Mass384.03
IUPAC Name2-hydroxy-3,4-di(propan-2-yl)benzoic acid;2,2,2-trichloroacetic acid
SMILESCC(C)c1ccc(C(=O)O)c(O)c1C(C)C.O=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C13H18O3.C2HCl3O2/c1-7(2)9-5-6-10(13(15)16)12(14)11(9)8(3)4;3-2(4,5)1(6)7/h5-8,14H,1-4H3,(H,15,16);(H,6,7)
InChIKeyZDWTVQNWHFNONV-UHFFFAOYSA-N
XLogP4.78
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.67
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,4-di(propan-2-yl)benzoic acid;2,2,2-trichloroacetic acid?
The IUPAC name of 2-hydroxy-3,4-di(propan-2-yl)benzoic acid;2,2,2-trichloroacetic acid (CID 70556337) is 2-hydroxy-3,4-di(propan-2-yl)benzoic acid;2,2,2-trichloroacetic acid.
What is the SMILES notation for 2-hydroxy-3,4-di(propan-2-yl)benzoic acid;2,2,2-trichloroacetic acid?
The canonical SMILES for 2-hydroxy-3,4-di(propan-2-yl)benzoic acid;2,2,2-trichloroacetic acid is CC(C)c1ccc(C(=O)O)c(O)c1C(C)C.O=C(O)C(Cl)(Cl)Cl.
What is the InChIKey of 2-hydroxy-3,4-di(propan-2-yl)benzoic acid;2,2,2-trichloroacetic acid?
The InChIKey is ZDWTVQNWHFNONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3.C2HCl3O2/c1-7(2)9-5-6-10(13(15)16)12(14)11(9)8(3)4;3-2(4,5)1(6)7/h5-8,14H,1-4H3,(H,15,16);(H,6,7).
What are the key properties of 2-hydroxy-3,4-di(propan-2-yl)benzoic acid;2,2,2-trichloroacetic acid?
2-hydroxy-3,4-di(propan-2-yl)benzoic acid;2,2,2-trichloroacetic acid has a molecular weight of 385.67 g/mol, XLogP of 4.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,4-di(propan-2-yl)benzoic acid;2,2,2-trichloroacetic acid is sourced from PubChem (CID 70556337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).