3-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid

C21H22O5 — CID 14010395

IUPAC3-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
SMILESCC(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1CCC(=O)O
InChIInChI=1S/C21H22O5/c1-21(2,3)20(25)26-17-11-9-16(13-15(17)10-12-18(22)23)19(24)14-7-5-4-6-8-14/h4-9,11,13H,10,12H2,1-3H3,(H,22,23)
InChIKeyBXGGDUROFFZTOJ-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.89
Rot. Bonds6

About 3-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid

3-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid (PubChem CID 14010395) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 3-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
PubChem CID14010395
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name3-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
SMILESCC(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1CCC(=O)O
InChIInChI=1S/C21H22O5/c1-21(2,3)20(25)26-17-11-9-16(13-15(17)10-12-18(22)23)19(24)14-7-5-4-6-8-14/h4-9,11,13H,10,12H2,1-3H3,(H,22,23)
InChIKeyBXGGDUROFFZTOJ-UHFFFAOYSA-N
XLogP3.89
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid?
The IUPAC name of 3-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid (CID 14010395) is 3-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid?
The canonical SMILES for 3-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid is CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1CCC(=O)O.
What is the InChIKey of 3-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid?
The InChIKey is BXGGDUROFFZTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-21(2,3)20(25)26-17-11-9-16(13-15(17)10-12-18(22)23)19(24)14-7-5-4-6-8-14/h4-9,11,13H,10,12H2,1-3H3,(H,22,23).
What are the key properties of 3-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid?
3-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid has a molecular weight of 354.40 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-benzoyl-2-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 14010395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).