propyl 3-hydroxy-3-(4-methylphenyl)propanoate

C13H18O3 — CID 73003884

IUPACpropyl 3-hydroxy-3-(4-methylphenyl)propanoate
SMILESCCCOC(=O)CC(O)c1ccc(C)cc1
InChIInChI=1S/C13H18O3/c1-3-8-16-13(15)9-12(14)11-6-4-10(2)5-7-11/h4-7,12,14H,3,8-9H2,1-2H3
InChIKeyLKPVVNHPRQESQR-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.37
Rot. Bonds5

About propyl 3-hydroxy-3-(4-methylphenyl)propanoate

propyl 3-hydroxy-3-(4-methylphenyl)propanoate (PubChem CID 73003884) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is propyl 3-hydroxy-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namepropyl 3-hydroxy-3-(4-methylphenyl)propanoate
PubChem CID73003884
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namepropyl 3-hydroxy-3-(4-methylphenyl)propanoate
SMILESCCCOC(=O)CC(O)c1ccc(C)cc1
InChIInChI=1S/C13H18O3/c1-3-8-16-13(15)9-12(14)11-6-4-10(2)5-7-11/h4-7,12,14H,3,8-9H2,1-2H3
InChIKeyLKPVVNHPRQESQR-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propyl (3S)-3-hydroxy-3-phenylpropanoate
CID 102185519
methyl (3R)-3-hydroxy-3-(4-methylphenyl)propanoate
CID 15081579
ethyl (4R)-4-hydroxy-2-methylidene-4-(4-methylphenyl)butanoate
CID 162411306
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
4-methylphenol;propyl propanoate
CID 174290139
ethyl 3-hydroxy-3-[4-(methylamino)phenyl]propanoate
CID 163492180
ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
propyl (3R)-3-(2-bromophenyl)-3-hydroxypropanoate
CID 11694906
propyl (2R)-2-fluoro-2-(4-methylphenyl)acetate;propyl (2S)-2-hydroxy-2-(4-methylphenyl)acetate;propyl 2-(4-methylphenyl)acetate
CID 158512337
[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl] acetate
CID 91998811
2-amino-1-(4-methylphenyl)ethanol;ethane
CID 145260878
(4-methylphenyl)-propoxymethanol
CID 142200249

Frequently Asked Questions

What is the IUPAC name of propyl 3-hydroxy-3-(4-methylphenyl)propanoate?
The IUPAC name of propyl 3-hydroxy-3-(4-methylphenyl)propanoate (CID 73003884) is propyl 3-hydroxy-3-(4-methylphenyl)propanoate.
What is the SMILES notation for propyl 3-hydroxy-3-(4-methylphenyl)propanoate?
The canonical SMILES for propyl 3-hydroxy-3-(4-methylphenyl)propanoate is CCCOC(=O)CC(O)c1ccc(C)cc1.
What is the InChIKey of propyl 3-hydroxy-3-(4-methylphenyl)propanoate?
The InChIKey is LKPVVNHPRQESQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-8-16-13(15)9-12(14)11-6-4-10(2)5-7-11/h4-7,12,14H,3,8-9H2,1-2H3.
What are the key properties of propyl 3-hydroxy-3-(4-methylphenyl)propanoate?
propyl 3-hydroxy-3-(4-methylphenyl)propanoate has a molecular weight of 222.28 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-hydroxy-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 73003884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).