propyl (3S)-3-hydroxy-3-phenylpropanoate

C12H16O3 — CID 102185519

IUPACpropyl (3S)-3-hydroxy-3-phenylpropanoate
SMILESCCCOC(=O)C[C@H](O)c1ccccc1
InChIInChI=1S/C12H16O3/c1-2-8-15-12(14)9-11(13)10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m0/s1
InChIKeyOYRVHVIORRBIOT-NSHDSACASA-N
MW208.26 g/mol
LogP2.06
Rot. Bonds5

About propyl (3S)-3-hydroxy-3-phenylpropanoate

propyl (3S)-3-hydroxy-3-phenylpropanoate (PubChem CID 102185519) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is propyl (3S)-3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Namepropyl (3S)-3-hydroxy-3-phenylpropanoate
PubChem CID102185519
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namepropyl (3S)-3-hydroxy-3-phenylpropanoate
SMILESCCCOC(=O)C[C@H](O)c1ccccc1
InChIInChI=1S/C12H16O3/c1-2-8-15-12(14)9-11(13)10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m0/s1
InChIKeyOYRVHVIORRBIOT-NSHDSACASA-N
XLogP2.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
propyl 3-hydroxy-3-(4-methylphenyl)propanoate
CID 73003884
propyl (3R)-3-(2-bromophenyl)-3-hydroxypropanoate
CID 11694906
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
propyl 3-hydroxy-3-(2-phenylmethoxyphenyl)propanoate
CID 54420934
propyl (2R)-2-phenylpropanoate
CID 14926551
(3S)-5-butoxy-5-oxo-3-phenylpentanoic acid
CID 45116505
[(2R)-2-hydroxy-2-phenylethyl] propanoate
CID 10442612
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate
CID 23239477
bromobenzene;propyl 3-methylbutanoate
CID 174540636
3-benzamidopropyl (3S)-3-hydroxy-3-phenylpropanoate
CID 175175993

Frequently Asked Questions

What is the IUPAC name of propyl (3S)-3-hydroxy-3-phenylpropanoate?
The IUPAC name of propyl (3S)-3-hydroxy-3-phenylpropanoate (CID 102185519) is propyl (3S)-3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for propyl (3S)-3-hydroxy-3-phenylpropanoate?
The canonical SMILES for propyl (3S)-3-hydroxy-3-phenylpropanoate is CCCOC(=O)C[C@H](O)c1ccccc1.
What is the InChIKey of propyl (3S)-3-hydroxy-3-phenylpropanoate?
The InChIKey is OYRVHVIORRBIOT-NSHDSACASA-N. The full InChI is InChI=1S/C12H16O3/c1-2-8-15-12(14)9-11(13)10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m0/s1.
What are the key properties of propyl (3S)-3-hydroxy-3-phenylpropanoate?
propyl (3S)-3-hydroxy-3-phenylpropanoate has a molecular weight of 208.26 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (3S)-3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 102185519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).