4-hydroxy-2-methyl-3-oxo-4-phenylpentanal

C12H14O3 — CID 175067613

IUPAC4-hydroxy-2-methyl-3-oxo-4-phenylpentanal
SMILESCC(C=O)C(=O)C(C)(O)c1ccccc1
InChIInChI=1S/C12H14O3/c1-9(8-13)11(14)12(2,15)10-6-4-3-5-7-10/h3-9,15H,1-2H3
InChIKeyLYFWTQDKRKLUII-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.30
Rot. Bonds4

About 4-hydroxy-2-methyl-3-oxo-4-phenylpentanal

4-hydroxy-2-methyl-3-oxo-4-phenylpentanal (PubChem CID 175067613) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-3-oxo-4-phenylpentanal.

Molecular Properties

Compound Name4-hydroxy-2-methyl-3-oxo-4-phenylpentanal
PubChem CID175067613
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name4-hydroxy-2-methyl-3-oxo-4-phenylpentanal
SMILESCC(C=O)C(=O)C(C)(O)c1ccccc1
InChIInChI=1S/C12H14O3/c1-9(8-13)11(14)12(2,15)10-6-4-3-5-7-10/h3-9,15H,1-2H3
InChIKeyLYFWTQDKRKLUII-UHFFFAOYSA-N
XLogP1.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-1,1,3-triphenylbutan-2-one
CID 102141893
(2R)-2-hydroxy-2-phenylpropanoic acid
CID 736858
3-hydroxy-2-methyl-3-phenylbutanal
CID 140584728
(2S)-2-hydroxy-2-phenylpropanoate
CID 6932633
(2S)-2-hydroxy-4,4-dimethyl-2-phenylpentan-3-one
CID 13275946
2-hydroxy-2-methylpropanoic acid;2-hydroxy-2-phenylpropanoic acid
CID 70572731
(2S)-N-[(2S)-4,4-dimethyl-3-oxopentan-2-yl]-2-hydroxy-2-phenylpropanamide
CID 58533163
(2S)-2-methyl-3-oxo-3-phenylpropanal
CID 93475619
2-hydroxy-N,N-dimethyl-2-phenylpropanamide
CID 121216825
2-hydroxy-3-methyl-2-phenylbutanal
CID 12859212
ethane;2-hydroxy-2,2-diphenylacetic acid
CID 143307418
2-hydroxy-2-phenylacetic acid;2-hydroxy-2-phenylpropanoic acid
CID 22438373

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-3-oxo-4-phenylpentanal?
The IUPAC name of 4-hydroxy-2-methyl-3-oxo-4-phenylpentanal (CID 175067613) is 4-hydroxy-2-methyl-3-oxo-4-phenylpentanal.
What is the SMILES notation for 4-hydroxy-2-methyl-3-oxo-4-phenylpentanal?
The canonical SMILES for 4-hydroxy-2-methyl-3-oxo-4-phenylpentanal is CC(C=O)C(=O)C(C)(O)c1ccccc1.
What is the InChIKey of 4-hydroxy-2-methyl-3-oxo-4-phenylpentanal?
The InChIKey is LYFWTQDKRKLUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-9(8-13)11(14)12(2,15)10-6-4-3-5-7-10/h3-9,15H,1-2H3.
What are the key properties of 4-hydroxy-2-methyl-3-oxo-4-phenylpentanal?
4-hydroxy-2-methyl-3-oxo-4-phenylpentanal has a molecular weight of 206.24 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-3-oxo-4-phenylpentanal is sourced from PubChem (CID 175067613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).