2-(3,5-dimethylphenyl)-3,3-dimethyloxirane-2-carboxylic acid

C13H16O3 — CID 10728853

IUPAC2-(3,5-dimethylphenyl)-3,3-dimethyloxirane-2-carboxylic acid
SMILESCc1cc(C)cc(C2(C(=O)O)OC2(C)C)c1
InChIInChI=1S/C13H16O3/c1-8-5-9(2)7-10(6-8)13(11(14)15)12(3,4)16-13/h5-7H,1-4H3,(H,14,15)
InChIKeySPHRSZICOYHIHP-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.39
Rot. Bonds2

About 2-(3,5-dimethylphenyl)-3,3-dimethyloxirane-2-carboxylic acid

2-(3,5-dimethylphenyl)-3,3-dimethyloxirane-2-carboxylic acid (PubChem CID 10728853) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-3,3-dimethyloxirane-2-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-3,3-dimethyloxirane-2-carboxylic acid
PubChem CID10728853
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-(3,5-dimethylphenyl)-3,3-dimethyloxirane-2-carboxylic acid
SMILESCc1cc(C)cc(C2(C(=O)O)OC2(C)C)c1
InChIInChI=1S/C13H16O3/c1-8-5-9(2)7-10(6-8)13(11(14)15)12(3,4)16-13/h5-7H,1-4H3,(H,14,15)
InChIKeySPHRSZICOYHIHP-UHFFFAOYSA-N
XLogP2.39
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-3,3-dimethyloxirane-2-carboxylic acid?
The IUPAC name of 2-(3,5-dimethylphenyl)-3,3-dimethyloxirane-2-carboxylic acid (CID 10728853) is 2-(3,5-dimethylphenyl)-3,3-dimethyloxirane-2-carboxylic acid.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-3,3-dimethyloxirane-2-carboxylic acid?
The canonical SMILES for 2-(3,5-dimethylphenyl)-3,3-dimethyloxirane-2-carboxylic acid is Cc1cc(C)cc(C2(C(=O)O)OC2(C)C)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-3,3-dimethyloxirane-2-carboxylic acid?
The InChIKey is SPHRSZICOYHIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-5-9(2)7-10(6-8)13(11(14)15)12(3,4)16-13/h5-7H,1-4H3,(H,14,15).
What are the key properties of 2-(3,5-dimethylphenyl)-3,3-dimethyloxirane-2-carboxylic acid?
2-(3,5-dimethylphenyl)-3,3-dimethyloxirane-2-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-3,3-dimethyloxirane-2-carboxylic acid is sourced from PubChem (CID 10728853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).