2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid

C12H14O4 — CID 87485339

IUPAC2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid
SMILESC[C@@]1(COc2ccccc2CC(=O)O)CO1
InChIInChI=1S/C12H14O4/c1-12(8-16-12)7-15-10-5-3-2-4-9(10)6-11(13)14/h2-5H,6-8H2,1H3,(H,13,14)/t12-/m1/s1
InChIKeyDXEMNVUELYBAPX-GFCCVEGCSA-N
MW222.24 g/mol
LogP1.48
Rot. Bonds5

About 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid

2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid (PubChem CID 87485339) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid
PubChem CID87485339
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid
SMILESC[C@@]1(COc2ccccc2CC(=O)O)CO1
InChIInChI=1S/C12H14O4/c1-12(8-16-12)7-15-10-5-3-2-4-9(10)6-11(13)14/h2-5H,6-8H2,1H3,(H,13,14)/t12-/m1/s1
InChIKeyDXEMNVUELYBAPX-GFCCVEGCSA-N
XLogP1.48
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.48
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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Related Compounds

methyl 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetate
CID 86640557
2-methyl-2-[(2-undecylphenoxy)methyl]oxirane
CID 101312376
2-methyl-2-[(2-propan-2-ylphenoxy)methyl]oxirane
CID 66334758
2-methyl-2-[(2-tridec-12-enylphenoxy)methyl]oxirane
CID 101312846
2-[3,4-difluoro-2-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid
CID 87484942
2-[2-[[1-(aminomethyl)cyclobutyl]methoxy]phenyl]acetic acid
CID 117094828
2-[[2-[(E)-heptadec-3-enyl]phenoxy]methyl]-2-methyloxirane
CID 101313171
2-[[2-[(E)-heptadec-12-enyl]phenoxy]methyl]-2-methyloxirane
CID 101313180
2-[[2-[(E)-hexadec-11-enyl]phenoxy]methyl]-2-methyloxirane
CID 101313086
2-methyl-2-[[2-[(E)-octadec-11-enyl]phenoxy]methyl]oxirane
CID 101313278
2-[2-(4-phenoxybutoxy)phenyl]acetic acid
CID 154276164
2-[2-(4-methylpentoxy)phenyl]acetic acid
CID 83153029

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid (CID 87485339) is 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid is C[C@@]1(COc2ccccc2CC(=O)O)CO1.
What is the InChIKey of 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid?
The InChIKey is DXEMNVUELYBAPX-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H14O4/c1-12(8-16-12)7-15-10-5-3-2-4-9(10)6-11(13)14/h2-5H,6-8H2,1H3,(H,13,14)/t12-/m1/s1.
What are the key properties of 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid?
2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid has a molecular weight of 222.24 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 87485339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).