2,2-dimethyl-3-(2-phenoxyethoxy)propanoic acid

C13H18O4 — CID 79623125

IUPAC2,2-dimethyl-3-(2-phenoxyethoxy)propanoic acid
SMILESCC(C)(COCCOc1ccccc1)C(=O)O
InChIInChI=1S/C13H18O4/c1-13(2,12(14)15)10-16-8-9-17-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,14,15)
InChIKeyMPIBSDWWVKQTRI-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.19
Rot. Bonds7

About 2,2-dimethyl-3-(2-phenoxyethoxy)propanoic acid

2,2-dimethyl-3-(2-phenoxyethoxy)propanoic acid (PubChem CID 79623125) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-phenoxyethoxy)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-phenoxyethoxy)propanoic acid
PubChem CID79623125
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2,2-dimethyl-3-(2-phenoxyethoxy)propanoic acid
SMILESCC(C)(COCCOc1ccccc1)C(=O)O
InChIInChI=1S/C13H18O4/c1-13(2,12(14)15)10-16-8-9-17-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,14,15)
InChIKeyMPIBSDWWVKQTRI-UHFFFAOYSA-N
XLogP2.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-phenoxyethoxy)butan-2-amine
CID 64573594
ethane;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 154643071
2-(2-phenoxyethoxy)ethanol
CID 7715
2,2-dimethyl-3-phenoxypropanoyl chloride
CID 82040727
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
2,2-dimethyl-3-[(2-methyl-4-phenoxybutanoyl)amino]propanoic acid
CID 119250425
ethane;2-[4-(2-phenoxyethoxy)butoxy]acetamide
CID 142386396
2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 21252575
2-(ethylamino)-2-methyl-3-(2-phenoxyethoxy)propan-1-ol
CID 64803815
2-(2-phenoxyethoxy)ethanol;hydrate
CID 176895463
3-(2-ethoxyethylsulfanyl)propanoic acid;3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propanoic acid;zinc
CID 156674376
2-methyl-3-phenoxy-2-phenylpropanoic acid
CID 174875676

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-phenoxyethoxy)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(2-phenoxyethoxy)propanoic acid (CID 79623125) is 2,2-dimethyl-3-(2-phenoxyethoxy)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2-phenoxyethoxy)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(2-phenoxyethoxy)propanoic acid is CC(C)(COCCOc1ccccc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(2-phenoxyethoxy)propanoic acid?
The InChIKey is MPIBSDWWVKQTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-13(2,12(14)15)10-16-8-9-17-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,14,15).
What are the key properties of 2,2-dimethyl-3-(2-phenoxyethoxy)propanoic acid?
2,2-dimethyl-3-(2-phenoxyethoxy)propanoic acid has a molecular weight of 238.28 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-phenoxyethoxy)propanoic acid is sourced from PubChem (CID 79623125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).