3-(4-methylphenyl)oxirane-2-carboxylic acid

C10H10O3 — CID 15225103

IUPAC3-(4-methylphenyl)oxirane-2-carboxylic acid
SMILESCc1ccc(C2OC2C(=O)O)cc1
InChIInChI=1S/C10H10O3/c1-6-2-4-7(5-3-6)8-9(13-8)10(11)12/h2-5,8-9H,1H3,(H,11,12)
InChIKeyKYFKCKUXXZSOTF-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.52
Rot. Bonds2

About 3-(4-methylphenyl)oxirane-2-carboxylic acid

3-(4-methylphenyl)oxirane-2-carboxylic acid (PubChem CID 15225103) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 3-(4-methylphenyl)oxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)oxirane-2-carboxylic acid
PubChem CID15225103
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name3-(4-methylphenyl)oxirane-2-carboxylic acid
SMILESCc1ccc(C2OC2C(=O)O)cc1
InChIInChI=1S/C10H10O3/c1-6-2-4-7(5-3-6)8-9(13-8)10(11)12/h2-5,8-9H,1H3,(H,11,12)
InChIKeyKYFKCKUXXZSOTF-UHFFFAOYSA-N
XLogP1.52
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.52
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 3-(4-methylphenyl)oxirane-2-carboxylic acid?
The IUPAC name of 3-(4-methylphenyl)oxirane-2-carboxylic acid (CID 15225103) is 3-(4-methylphenyl)oxirane-2-carboxylic acid.
What is the SMILES notation for 3-(4-methylphenyl)oxirane-2-carboxylic acid?
The canonical SMILES for 3-(4-methylphenyl)oxirane-2-carboxylic acid is Cc1ccc(C2OC2C(=O)O)cc1.
What is the InChIKey of 3-(4-methylphenyl)oxirane-2-carboxylic acid?
The InChIKey is KYFKCKUXXZSOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-6-2-4-7(5-3-6)8-9(13-8)10(11)12/h2-5,8-9H,1H3,(H,11,12).
What are the key properties of 3-(4-methylphenyl)oxirane-2-carboxylic acid?
3-(4-methylphenyl)oxirane-2-carboxylic acid has a molecular weight of 178.19 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)oxirane-2-carboxylic acid is sourced from PubChem (CID 15225103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).