3-hydroxy-2,2-dimethyl-4-oxo-3-phenylpentanoic acid

C13H16O4 — CID 57038280

IUPAC3-hydroxy-2,2-dimethyl-4-oxo-3-phenylpentanoic acid
SMILESCC(=O)C(O)(c1ccccc1)C(C)(C)C(=O)O
InChIInChI=1S/C13H16O4/c1-9(14)13(17,12(2,3)11(15)16)10-7-5-4-6-8-10/h4-8,17H,1-3H3,(H,15,16)
InChIKeyHYXKAHIRBCGZNQ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.57
Rot. Bonds4

About 3-hydroxy-2,2-dimethyl-4-oxo-3-phenylpentanoic acid

3-hydroxy-2,2-dimethyl-4-oxo-3-phenylpentanoic acid (PubChem CID 57038280) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-4-oxo-3-phenylpentanoic acid.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-4-oxo-3-phenylpentanoic acid
PubChem CID57038280
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-hydroxy-2,2-dimethyl-4-oxo-3-phenylpentanoic acid
SMILESCC(=O)C(O)(c1ccccc1)C(C)(C)C(=O)O
InChIInChI=1S/C13H16O4/c1-9(14)13(17,12(2,3)11(15)16)10-7-5-4-6-8-10/h4-8,17H,1-3H3,(H,15,16)
InChIKeyHYXKAHIRBCGZNQ-UHFFFAOYSA-N
XLogP1.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-2,2-dimethyl-3-phenylbutanoic acid
CID 12570468
(2S,3S)-2,3-dihydroxy-2,3-diphenylbutanedioic acid
CID 101336800
(2R,3R)-2,3-dihydroxy-2,3-diphenylbutanedioic acid
CID 101336799
(2R)-2-hydroxy-2-phenylpropanoic acid
CID 736858
ethane;2-hydroxy-2,2-diphenylacetic acid
CID 143307418
2-hydroxy-2-methylpropanoic acid;2-hydroxy-2-phenylpropanoic acid
CID 70572731
CID 161419410
CID 161419410
3-hydroxy-2,2-dimethyl-3,5-diphenylpent-4-ynoic acid
CID 102106699
3-amino-3-phenylpentane-2,4-dione
CID 70119036
magnesium;hydride;2-methyl-2-phenylpropanoic acid
CID 174669783
1-hydroxy-1-(4-methoxyphenyl)-1-phenylpropan-2-one
CID 141100176
(3R)-3-(4-hydroxyphenyl)-3-phenylbutan-2-one
CID 86338935

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-4-oxo-3-phenylpentanoic acid?
The IUPAC name of 3-hydroxy-2,2-dimethyl-4-oxo-3-phenylpentanoic acid (CID 57038280) is 3-hydroxy-2,2-dimethyl-4-oxo-3-phenylpentanoic acid.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-4-oxo-3-phenylpentanoic acid?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-4-oxo-3-phenylpentanoic acid is CC(=O)C(O)(c1ccccc1)C(C)(C)C(=O)O.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-4-oxo-3-phenylpentanoic acid?
The InChIKey is HYXKAHIRBCGZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(14)13(17,12(2,3)11(15)16)10-7-5-4-6-8-10/h4-8,17H,1-3H3,(H,15,16).
What are the key properties of 3-hydroxy-2,2-dimethyl-4-oxo-3-phenylpentanoic acid?
3-hydroxy-2,2-dimethyl-4-oxo-3-phenylpentanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-4-oxo-3-phenylpentanoic acid is sourced from PubChem (CID 57038280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).