methyl 2-(2-hydroxypropoxy)-3-phenylpropanoate

C13H18O4 — CID 176961822

IUPACmethyl 2-(2-hydroxypropoxy)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)OCC(C)O
InChIInChI=1S/C13H18O4/c1-10(14)9-17-12(13(15)16-2)8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3
InChIKeyCZXALDYRHMJGPG-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.17
Rot. Bonds6

About methyl 2-(2-hydroxypropoxy)-3-phenylpropanoate

methyl 2-(2-hydroxypropoxy)-3-phenylpropanoate (PubChem CID 176961822) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl 2-(2-hydroxypropoxy)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(2-hydroxypropoxy)-3-phenylpropanoate
PubChem CID176961822
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl 2-(2-hydroxypropoxy)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)OCC(C)O
InChIInChI=1S/C13H18O4/c1-10(14)9-17-12(13(15)16-2)8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3
InChIKeyCZXALDYRHMJGPG-UHFFFAOYSA-N
XLogP1.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-methoxy-1-oxo-3-phenylpropan-2-yl) 2-hydroxy-3-phenylpropanoate
CID 139962469
[1-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-1-oxo-3-phenylpropan-2-yl] 2-hydroxy-3-phenylpropanoate
CID 139962468
methyl 2-methyl-3-phenylpropanoate
CID 11105919
3-(2-hydroxypropoxy)-1-phenylbutan-2-ol
CID 19968656
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate
CID 170849387
methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711
methyl 2-[benzyl(methyl)phosphoryl]oxy-3-phenylpropanoate
CID 19936060
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl (2S)-3-hydroxy-2-phenylmethoxypropanoate
CID 12965597
methyl (2S,3S,4S)-4-amino-3-hydroxy-2-methyl-5-phenylpentanoate;hydrochloride
CID 71528128
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-hydroxypropoxy)-3-phenylpropanoate?
The IUPAC name of methyl 2-(2-hydroxypropoxy)-3-phenylpropanoate (CID 176961822) is methyl 2-(2-hydroxypropoxy)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(2-hydroxypropoxy)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(2-hydroxypropoxy)-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)OCC(C)O.
What is the InChIKey of methyl 2-(2-hydroxypropoxy)-3-phenylpropanoate?
The InChIKey is CZXALDYRHMJGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-10(14)9-17-12(13(15)16-2)8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3.
What are the key properties of methyl 2-(2-hydroxypropoxy)-3-phenylpropanoate?
methyl 2-(2-hydroxypropoxy)-3-phenylpropanoate has a molecular weight of 238.28 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-hydroxypropoxy)-3-phenylpropanoate is sourced from PubChem (CID 176961822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).