2-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]phenoxy]acetic acid

C13H18O5 — CID 134353568

IUPAC2-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]phenoxy]acetic acid
SMILESCC(C)(C)OC(O)c1ccccc1OCC(=O)O
InChIInChI=1S/C13H18O5/c1-13(2,3)18-12(16)9-6-4-5-7-10(9)17-8-11(14)15/h4-7,12,16H,8H2,1-3H3,(H,14,15)
InChIKeyVXQQRPADWJUEME-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.96
Rot. Bonds5

About 2-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]phenoxy]acetic acid

2-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]phenoxy]acetic acid (PubChem CID 134353568) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]phenoxy]acetic acid
PubChem CID134353568
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]phenoxy]acetic acid
SMILESCC(C)(C)OC(O)c1ccccc1OCC(=O)O
InChIInChI=1S/C13H18O5/c1-13(2,3)18-12(16)9-6-4-5-7-10(9)17-8-11(14)15/h4-7,12,16H,8H2,1-3H3,(H,14,15)
InChIKeyVXQQRPADWJUEME-UHFFFAOYSA-N
XLogP1.96
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenoxy]acetic acid
CID 171864656
2-[2-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetic acid
CID 170820478
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]phenol
CID 134583534
2-[2-[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetic acid
CID 139835765
2,2-dimethyl-3-(2-propan-2-ylphenoxy)propanoic acid
CID 20986649
3-[2-(1-hydroxypropyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79624419
CID 131854846
CID 131854846
2-(2-ethylsulfonylphenoxy)acetic acid
CID 114335185
2-[2-(methylcarbamoyl)phenoxy]acetic acid
CID 3026256
2-[2-(2-aminopropyl)phenoxy]acetic acid
CID 170890895
1-phenyl-2-(2-propan-2-ylphenoxy)ethanone
CID 43413868

Frequently Asked Questions

What is the IUPAC name of 2-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]phenoxy]acetic acid (CID 134353568) is 2-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]phenoxy]acetic acid is CC(C)(C)OC(O)c1ccccc1OCC(=O)O.
What is the InChIKey of 2-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]phenoxy]acetic acid?
The InChIKey is VXQQRPADWJUEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-13(2,3)18-12(16)9-6-4-5-7-10(9)17-8-11(14)15/h4-7,12,16H,8H2,1-3H3,(H,14,15).
What are the key properties of 2-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]phenoxy]acetic acid?
2-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]phenoxy]acetic acid has a molecular weight of 254.28 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]phenoxy]acetic acid is sourced from PubChem (CID 134353568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).