3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one

C14H20O2 — CID 13023589

IUPAC3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one
SMILESCC(C(=O)c1ccccc1)C(O)C(C)(C)C
InChIInChI=1S/C14H20O2/c1-10(13(16)14(2,3)4)12(15)11-8-6-5-7-9-11/h5-10,13,16H,1-4H3
InChIKeyBATLYISGCNQVRP-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.91
Rot. Bonds3

About 3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one

3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one (PubChem CID 13023589) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one.

Molecular Properties

Compound Name3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one
PubChem CID13023589
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one
SMILESCC(C(=O)c1ccccc1)C(O)C(C)(C)C
InChIInChI=1S/C14H20O2/c1-10(13(16)14(2,3)4)12(15)11-8-6-5-7-9-11/h5-10,13,16H,1-4H3
InChIKeyBATLYISGCNQVRP-UHFFFAOYSA-N
XLogP2.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one
CID 101153138
3,4-dihydroxy-2-methyl-1-phenylbutan-1-one
CID 53424893
(2R,3R)-2,3-dihydroxy-4-methyl-1-phenylpentan-1-one
CID 134995688
2-benzoyl-3,3-dimethylbutanoic acid
CID 19596612
(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11414229
(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 12759347
2,2-difluoro-3-hydroxy-4-methyl-1-phenylpentan-1-one
CID 10513528
3,3-dimethoxy-2-methyl-1-phenylpropan-1-one
CID 12709072
[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]azanium chloride
CID 11470196
3-hydroxy-2-methyl-3-naphthalen-2-yl-1-phenylpropan-1-one
CID 12012921
3-hydroxy-2,4-dimethyl-1-(4-phenylphenyl)pentan-1-one
CID 134942515
(2R)-2-amino-3-methyl-1-phenylbutan-1-one
CID 23245859

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one?
The IUPAC name of 3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one (CID 13023589) is 3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one.
What is the SMILES notation for 3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one?
The canonical SMILES for 3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one is CC(C(=O)c1ccccc1)C(O)C(C)(C)C.
What is the InChIKey of 3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one?
The InChIKey is BATLYISGCNQVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-10(13(16)14(2,3)4)12(15)11-8-6-5-7-9-11/h5-10,13,16H,1-4H3.
What are the key properties of 3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one?
3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one has a molecular weight of 220.31 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one is sourced from PubChem (CID 13023589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).