2-hydroxy-4-methyl-1-phenylpentan-3-one;2-methylpropanoic acid

C16H24O4 — CID 174968865

IUPAC2-hydroxy-4-methyl-1-phenylpentan-3-one;2-methylpropanoic acid
SMILESCC(C)C(=O)C(O)Cc1ccccc1.CC(C)C(=O)O
InChIInChI=1S/C12H16O2.C4H8O2/c1-9(2)12(14)11(13)8-10-6-4-3-5-7-10;1-3(2)4(5)6/h3-7,9,11,13H,8H2,1-2H3;3H,1-2H3,(H,5,6)
InChIKeyPFMGBNAAZVGVHE-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.54
Rot. Bonds5

About 2-hydroxy-4-methyl-1-phenylpentan-3-one;2-methylpropanoic acid

2-hydroxy-4-methyl-1-phenylpentan-3-one;2-methylpropanoic acid (PubChem CID 174968865) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-1-phenylpentan-3-one;2-methylpropanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-methyl-1-phenylpentan-3-one;2-methylpropanoic acid
PubChem CID174968865
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-hydroxy-4-methyl-1-phenylpentan-3-one;2-methylpropanoic acid
SMILESCC(C)C(=O)C(O)Cc1ccccc1.CC(C)C(=O)O
InChIInChI=1S/C12H16O2.C4H8O2/c1-9(2)12(14)11(13)8-10-6-4-3-5-7-10;1-3(2)4(5)6/h3-7,9,11,13H,8H2,1-2H3;3H,1-2H3,(H,5,6)
InChIKeyPFMGBNAAZVGVHE-UHFFFAOYSA-N
XLogP2.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-hydroxy-3-phenylpropanoic acid;hydrochloride
CID 67010378
2-hydroxy-4-methylpentanoic acid;2-hydroxy-3-phenylpropanoic acid
CID 69118596
sodium;hydride;2-hydroxy-3-phenylpropanoic acid
CID 173185606
(2R)-3-(4-benzylphenyl)-2-hydroxypropanoic acid
CID 150376143
(2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one
CID 130433876
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
(2S)-2-hydroxy-3-phenylpropanethioic S-acid
CID 21114760
oxalic acid;1-phenylpropan-2-ol
CID 162336088
2-hydroxy-N,N-dimethyl-3-phenylpropanamide
CID 18771503
(4R)-4-benzyl-5-ethyl-2-methylheptan-3-one
CID 118445215
2-deuterio-2-methyl-3-phenylpropanoic acid
CID 164888820

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methyl-1-phenylpentan-3-one;2-methylpropanoic acid?
The IUPAC name of 2-hydroxy-4-methyl-1-phenylpentan-3-one;2-methylpropanoic acid (CID 174968865) is 2-hydroxy-4-methyl-1-phenylpentan-3-one;2-methylpropanoic acid.
What is the SMILES notation for 2-hydroxy-4-methyl-1-phenylpentan-3-one;2-methylpropanoic acid?
The canonical SMILES for 2-hydroxy-4-methyl-1-phenylpentan-3-one;2-methylpropanoic acid is CC(C)C(=O)C(O)Cc1ccccc1.CC(C)C(=O)O.
What is the InChIKey of 2-hydroxy-4-methyl-1-phenylpentan-3-one;2-methylpropanoic acid?
The InChIKey is PFMGBNAAZVGVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C4H8O2/c1-9(2)12(14)11(13)8-10-6-4-3-5-7-10;1-3(2)4(5)6/h3-7,9,11,13H,8H2,1-2H3;3H,1-2H3,(H,5,6).
What are the key properties of 2-hydroxy-4-methyl-1-phenylpentan-3-one;2-methylpropanoic acid?
2-hydroxy-4-methyl-1-phenylpentan-3-one;2-methylpropanoic acid has a molecular weight of 280.36 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methyl-1-phenylpentan-3-one;2-methylpropanoic acid is sourced from PubChem (CID 174968865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).