2,2-dimethyl-3-phenylmethoxypropanoic acid

C12H16O3 — CID 13478288

IUPAC2,2-dimethyl-3-phenylmethoxypropanoic acid
SMILESCC(C)(COCc1ccccc1)C(=O)O
InChIInChI=1S/C12H16O3/c1-12(2,11(13)14)9-15-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14)
InChIKeyLGPTVHABQNQBSK-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.31
Rot. Bonds5

About 2,2-dimethyl-3-phenylmethoxypropanoic acid

2,2-dimethyl-3-phenylmethoxypropanoic acid (PubChem CID 13478288) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2,2-dimethyl-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-phenylmethoxypropanoic acid
PubChem CID13478288
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2,2-dimethyl-3-phenylmethoxypropanoic acid
SMILESCC(C)(COCc1ccccc1)C(=O)O
InChIInChI=1S/C12H16O3/c1-12(2,11(13)14)9-15-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14)
InChIKeyLGPTVHABQNQBSK-UHFFFAOYSA-N
XLogP2.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-2-methyl-3-phenylmethoxypropanoic acid
CID 121267296
1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one
CID 134460062
2-fluoro-2-(phenylmethoxymethyl)propanedioic acid
CID 67878922
2-fluoro-2-methyl-3-phenylmethoxypropan-1-ol
CID 10821802
(2-methyl-1-phenylmethoxypropan-2-yl) carbonochloridate
CID 19779089
acetic acid;phenylmethoxymethylbenzene
CID 175214238
2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid
CID 22557178
(2R)-2-methyl-3-phenylmethoxypropane-1,2-diol
CID 11344600
(2S)-2-methyl-3-phenylmethoxypropane-1,2-diol
CID 101086068
2-hydroxy-2-methyl-3-oxo-4-phenylmethoxybutanoic acid
CID 175175859
2-methyl-2-(phenylmethoxymethylsulfonyl)propanoic acid
CID 102939650
2-(hydroxymethyl)-2-(phenylmethoxymethyl)propane-1,3-diol
CID 11974408

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-phenylmethoxypropanoic acid?
The IUPAC name of 2,2-dimethyl-3-phenylmethoxypropanoic acid (CID 13478288) is 2,2-dimethyl-3-phenylmethoxypropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-phenylmethoxypropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-phenylmethoxypropanoic acid is CC(C)(COCc1ccccc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-phenylmethoxypropanoic acid?
The InChIKey is LGPTVHABQNQBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-12(2,11(13)14)9-15-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14).
What are the key properties of 2,2-dimethyl-3-phenylmethoxypropanoic acid?
2,2-dimethyl-3-phenylmethoxypropanoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 13478288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).