(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid

C13H16O4 — CID 129385176

IUPAC(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid
SMILESCCCCOC(=O)[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C13H16O4/c1-2-3-9-17-13(16)11(12(14)15)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyXIQMVSHUFUZTST-LLVKDONJSA-N
MW236.27 g/mol
LogP2.20
Rot. Bonds6

About (2R)-3-butoxy-3-oxo-2-phenylpropanoic acid

(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid (PubChem CID 129385176) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2R)-3-butoxy-3-oxo-2-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid
PubChem CID129385176
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid
SMILESCCCCOC(=O)[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C13H16O4/c1-2-3-9-17-13(16)11(12(14)15)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyXIQMVSHUFUZTST-LLVKDONJSA-N
XLogP2.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dihexyl 2-phenylpropanedioate
CID 19931020
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
argon;butyl 2-phenyl-2-sulfanylacetate
CID 161381761
butyl (2R)-2-acetamido-2-phenylacetate
CID 11096964
butyl (2R)-3,3-dimethyl-2-phenylbutanoate
CID 66805431
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
pentyl (2S)-2-phenylpropanoate
CID 70845237
butyl 2-phenyltetradecanoate
CID 70564720
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
butyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 160851565
hexyl (2R)-2-phenylbutanoate
CID 10729236

Frequently Asked Questions

What is the IUPAC name of (2R)-3-butoxy-3-oxo-2-phenylpropanoic acid?
The IUPAC name of (2R)-3-butoxy-3-oxo-2-phenylpropanoic acid (CID 129385176) is (2R)-3-butoxy-3-oxo-2-phenylpropanoic acid.
What is the SMILES notation for (2R)-3-butoxy-3-oxo-2-phenylpropanoic acid?
The canonical SMILES for (2R)-3-butoxy-3-oxo-2-phenylpropanoic acid is CCCCOC(=O)[C@@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-3-butoxy-3-oxo-2-phenylpropanoic acid?
The InChIKey is XIQMVSHUFUZTST-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-3-9-17-13(16)11(12(14)15)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,15)/t11-/m1/s1.
What are the key properties of (2R)-3-butoxy-3-oxo-2-phenylpropanoic acid?
(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-butoxy-3-oxo-2-phenylpropanoic acid is sourced from PubChem (CID 129385176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).