3-(2-methylpropoxy)-3-phenylpropanoic acid

C13H18O3 — CID 114988873

IUPAC3-(2-methylpropoxy)-3-phenylpropanoic acid
SMILESCC(C)COC(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H18O3/c1-10(2)9-16-12(8-13(14)15)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,14,15)
InChIKeyYYKLJEDAHFGLNB-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.88
Rot. Bonds6

About 3-(2-methylpropoxy)-3-phenylpropanoic acid

3-(2-methylpropoxy)-3-phenylpropanoic acid (PubChem CID 114988873) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2-methylpropoxy)-3-phenylpropanoic acid
PubChem CID114988873
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-(2-methylpropoxy)-3-phenylpropanoic acid
SMILESCC(C)COC(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H18O3/c1-10(2)9-16-12(8-13(14)15)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,14,15)
InChIKeyYYKLJEDAHFGLNB-UHFFFAOYSA-N
XLogP2.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methoxy-3-phenylpropanoic acid
CID 13379217
[2-[2-(2-methylpropoxy)-2-phenylethyl]phenyl] hydrogen carbonate
CID 90300615
(2S)-2-(2-methylpropoxy)-1,2-diphenylethanone
CID 736037
3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl
CID 19790806
3-[4-(1-oxo-1-phenylmethoxypropan-2-yl)phenyl]-3-phenylmethoxypropanoic acid
CID 142632550
4-methyl-3-phenylpentanoic acid
CID 3249521
3-phenyl-3-[(3,4,5-trimethoxyphenyl)methoxy]propanoic acid
CID 91360158
1-ethoxy-1-phenylpentan-3-one
CID 3736570
[chloro(phenyl)methyl] 3-methylbutanoate
CID 172567471
2-methylpropyl (2R)-2-amino-2-phenylacetate
CID 61278245
2-methylpropyl (3R)-4-amino-3-phenylbutanoate
CID 2057331
3-[methyl(propan-2-yl)amino]-3-phenylpropanoic acid
CID 63068759

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-3-phenylpropanoic acid?
The IUPAC name of 3-(2-methylpropoxy)-3-phenylpropanoic acid (CID 114988873) is 3-(2-methylpropoxy)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(2-methylpropoxy)-3-phenylpropanoic acid?
The canonical SMILES for 3-(2-methylpropoxy)-3-phenylpropanoic acid is CC(C)COC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-(2-methylpropoxy)-3-phenylpropanoic acid?
The InChIKey is YYKLJEDAHFGLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-10(2)9-16-12(8-13(14)15)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,14,15).
What are the key properties of 3-(2-methylpropoxy)-3-phenylpropanoic acid?
3-(2-methylpropoxy)-3-phenylpropanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-3-phenylpropanoic acid is sourced from PubChem (CID 114988873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).