propan-2-yl 4-hydroxy-2-phenylbutanoate

C13H18O3 — CID 145423942

IUPACpropan-2-yl 4-hydroxy-2-phenylbutanoate
SMILESCC(C)OC(=O)C(CCO)c1ccccc1
InChIInChI=1S/C13H18O3/c1-10(2)16-13(15)12(8-9-14)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3
InChIKeyPVGUKIKAEZFUKI-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.10
Rot. Bonds5

About propan-2-yl 4-hydroxy-2-phenylbutanoate

propan-2-yl 4-hydroxy-2-phenylbutanoate (PubChem CID 145423942) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is propan-2-yl 4-hydroxy-2-phenylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-hydroxy-2-phenylbutanoate
PubChem CID145423942
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namepropan-2-yl 4-hydroxy-2-phenylbutanoate
SMILESCC(C)OC(=O)C(CCO)c1ccccc1
InChIInChI=1S/C13H18O3/c1-10(2)16-13(15)12(8-9-14)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3
InChIKeyPVGUKIKAEZFUKI-UHFFFAOYSA-N
XLogP2.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;propan-2-yl 2-phenylpentanoate
CID 145424000
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
propan-2-yl 2-phenylheptanoate
CID 11075819
propan-2-yl (2S)-2-bromo-2-phenylacetate
CID 124636083
4-ethoxy-3-phenylpent-4-en-1-ol
CID 134979133
2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid
CID 19986319
methyl 4-amino-2-phenylpentanoate
CID 57041145
2-methylpentan-3-yl 2-phenylbutanoate
CID 91691821
ethyl 5-oxo-2-phenylhexanoate
CID 15445591
3-amino-N-(4-hydroxy-1-methoxybutan-2-yl)-2-phenylpropanamide
CID 106161073
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
CID 7811318
sulfanyl 2-phenylpentanoate
CID 174681002

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-hydroxy-2-phenylbutanoate?
The IUPAC name of propan-2-yl 4-hydroxy-2-phenylbutanoate (CID 145423942) is propan-2-yl 4-hydroxy-2-phenylbutanoate.
What is the SMILES notation for propan-2-yl 4-hydroxy-2-phenylbutanoate?
The canonical SMILES for propan-2-yl 4-hydroxy-2-phenylbutanoate is CC(C)OC(=O)C(CCO)c1ccccc1.
What is the InChIKey of propan-2-yl 4-hydroxy-2-phenylbutanoate?
The InChIKey is PVGUKIKAEZFUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-10(2)16-13(15)12(8-9-14)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3.
What are the key properties of propan-2-yl 4-hydroxy-2-phenylbutanoate?
propan-2-yl 4-hydroxy-2-phenylbutanoate has a molecular weight of 222.28 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-hydroxy-2-phenylbutanoate is sourced from PubChem (CID 145423942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).