2-[4-(oxiran-2-ylmethoxy)phenyl]acetic acid

C11H12O4 — CID 12941050

IUPAC2-[4-(oxiran-2-ylmethoxy)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCC2CO2)cc1
InChIInChI=1S/C11H12O4/c12-11(13)5-8-1-3-9(4-2-8)14-6-10-7-15-10/h1-4,10H,5-7H2,(H,12,13)
InChIKeyPAYGWDOCZMSKLL-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.09
Rot. Bonds5

About 2-[4-(oxiran-2-ylmethoxy)phenyl]acetic acid

2-[4-(oxiran-2-ylmethoxy)phenyl]acetic acid (PubChem CID 12941050) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 2-[4-(oxiran-2-ylmethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(oxiran-2-ylmethoxy)phenyl]acetic acid
PubChem CID12941050
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name2-[4-(oxiran-2-ylmethoxy)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCC2CO2)cc1
InChIInChI=1S/C11H12O4/c12-11(13)5-8-1-3-9(4-2-8)14-6-10-7-15-10/h1-4,10H,5-7H2,(H,12,13)
InChIKeyPAYGWDOCZMSKLL-UHFFFAOYSA-N
XLogP1.09
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-(oxiran-2-ylmethoxy)phenyl]acetic acid?
The IUPAC name of 2-[4-(oxiran-2-ylmethoxy)phenyl]acetic acid (CID 12941050) is 2-[4-(oxiran-2-ylmethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(oxiran-2-ylmethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[4-(oxiran-2-ylmethoxy)phenyl]acetic acid is O=C(O)Cc1ccc(OCC2CO2)cc1.
What is the InChIKey of 2-[4-(oxiran-2-ylmethoxy)phenyl]acetic acid?
The InChIKey is PAYGWDOCZMSKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c12-11(13)5-8-1-3-9(4-2-8)14-6-10-7-15-10/h1-4,10H,5-7H2,(H,12,13).
What are the key properties of 2-[4-(oxiran-2-ylmethoxy)phenyl]acetic acid?
2-[4-(oxiran-2-ylmethoxy)phenyl]acetic acid has a molecular weight of 208.21 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxiran-2-ylmethoxy)phenyl]acetic acid is sourced from PubChem (CID 12941050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).