phenacyl (3R)-3-hydroxy-3-methylpentanoate

C14H18O4 — CID 14663335

IUPACphenacyl (3R)-3-hydroxy-3-methylpentanoate
SMILESCC[C@@](C)(O)CC(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C14H18O4/c1-3-14(2,17)9-13(16)18-10-12(15)11-7-5-4-6-8-11/h4-8,17H,3,9-10H2,1-2H3/t14-/m1/s1
InChIKeyCOPQCVXUMQIPMC-CQSZACIVSA-N
MW250.29 g/mol
LogP1.96
Rot. Bonds6

About phenacyl (3R)-3-hydroxy-3-methylpentanoate

phenacyl (3R)-3-hydroxy-3-methylpentanoate (PubChem CID 14663335) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is phenacyl (3R)-3-hydroxy-3-methylpentanoate.

Molecular Properties

Compound Namephenacyl (3R)-3-hydroxy-3-methylpentanoate
PubChem CID14663335
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namephenacyl (3R)-3-hydroxy-3-methylpentanoate
SMILESCC[C@@](C)(O)CC(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C14H18O4/c1-3-14(2,17)9-13(16)18-10-12(15)11-7-5-4-6-8-11/h4-8,17H,3,9-10H2,1-2H3/t14-/m1/s1
InChIKeyCOPQCVXUMQIPMC-CQSZACIVSA-N
XLogP1.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

phenacyl tetradecanoate
CID 15920280
phenacyl octadecanoate
CID 14178755
3-amino-3-hydroxy-1-phenylbutan-1-one
CID 141444107
benzoic acid;bis(3,5-dimethylheptane-3,5-diol)
CID 175418434
(3-oxo-3-phenylpropyl) 3,3-dimethylbutanoate
CID 70462987
phenacyl 2-propylpentanoate
CID 3018234
methyl 2-[(R)-(2-oxo-2-phenacyloxyethyl)sulfinyl]acetate
CID 11077363
phenacyl 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate
CID 57134077
[2-(4-ethylphenyl)-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191528
ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
CID 155931906
2-phenacyloxy-1-phenylethanone
CID 12781821
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid
CID 14132537

Frequently Asked Questions

What is the IUPAC name of phenacyl (3R)-3-hydroxy-3-methylpentanoate?
The IUPAC name of phenacyl (3R)-3-hydroxy-3-methylpentanoate (CID 14663335) is phenacyl (3R)-3-hydroxy-3-methylpentanoate.
What is the SMILES notation for phenacyl (3R)-3-hydroxy-3-methylpentanoate?
The canonical SMILES for phenacyl (3R)-3-hydroxy-3-methylpentanoate is CC[C@@](C)(O)CC(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl (3R)-3-hydroxy-3-methylpentanoate?
The InChIKey is COPQCVXUMQIPMC-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-14(2,17)9-13(16)18-10-12(15)11-7-5-4-6-8-11/h4-8,17H,3,9-10H2,1-2H3/t14-/m1/s1.
What are the key properties of phenacyl (3R)-3-hydroxy-3-methylpentanoate?
phenacyl (3R)-3-hydroxy-3-methylpentanoate has a molecular weight of 250.29 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (3R)-3-hydroxy-3-methylpentanoate is sourced from PubChem (CID 14663335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).