ethyl (3S)-3-(4-hydroxyphenyl)-3-methoxypropanoate

C12H16O4 — CID 129379354

IUPACethyl (3S)-3-(4-hydroxyphenyl)-3-methoxypropanoate
SMILESCCOC(=O)C[C@H](OC)c1ccc(O)cc1
InChIInChI=1S/C12H16O4/c1-3-16-12(14)8-11(15-2)9-4-6-10(13)7-5-9/h4-7,11,13H,3,8H2,1-2H3/t11-/m0/s1
InChIKeyLKGOWIGLGONACY-NSHDSACASA-N
MW224.26 g/mol
LogP2.03
Rot. Bonds5

About ethyl (3S)-3-(4-hydroxyphenyl)-3-methoxypropanoate

ethyl (3S)-3-(4-hydroxyphenyl)-3-methoxypropanoate (PubChem CID 129379354) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl (3S)-3-(4-hydroxyphenyl)-3-methoxypropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(4-hydroxyphenyl)-3-methoxypropanoate
PubChem CID129379354
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl (3S)-3-(4-hydroxyphenyl)-3-methoxypropanoate
SMILESCCOC(=O)C[C@H](OC)c1ccc(O)cc1
InChIInChI=1S/C12H16O4/c1-3-16-12(14)8-11(15-2)9-4-6-10(13)7-5-9/h4-7,11,13H,3,8H2,1-2H3/t11-/m0/s1
InChIKeyLKGOWIGLGONACY-NSHDSACASA-N
XLogP2.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-dimethylsilylphenyl)-3-methoxypropanoate
CID 151002957
ethyl 4,4-bis(4-hydroxyphenyl)-3-methylbutanoate
CID 70442287
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
ethyl 4-chloro-4-(4-hydroxyphenyl)butanoate
CID 103440139
ethyl 2-fluoro-2-(4-hydroxyphenyl)acetate
CID 105451309
4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenol;ethyl acetate
CID 139176333
ethyl 2-bromo-2-(4-hydroxyphenyl)acetate
CID 88979124
ethane;methanamine;methyl 3-methoxy-3-phenylpropanoate
CID 143560170
ethyl (3S)-3-(4-hydroxyphenyl)-3-thiophen-2-ylpropanoate
CID 129383270
ethyl 3-(4-hydroxyphenyl)-3-(1,2-oxazol-5-yl)propanoate
CID 59132728
ethyl 4-[1-(4-hydroxyphenyl)propylamino]butanoate
CID 64580660
3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid
CID 140981315

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(4-hydroxyphenyl)-3-methoxypropanoate?
The IUPAC name of ethyl (3S)-3-(4-hydroxyphenyl)-3-methoxypropanoate (CID 129379354) is ethyl (3S)-3-(4-hydroxyphenyl)-3-methoxypropanoate.
What is the SMILES notation for ethyl (3S)-3-(4-hydroxyphenyl)-3-methoxypropanoate?
The canonical SMILES for ethyl (3S)-3-(4-hydroxyphenyl)-3-methoxypropanoate is CCOC(=O)C[C@H](OC)c1ccc(O)cc1.
What is the InChIKey of ethyl (3S)-3-(4-hydroxyphenyl)-3-methoxypropanoate?
The InChIKey is LKGOWIGLGONACY-NSHDSACASA-N. The full InChI is InChI=1S/C12H16O4/c1-3-16-12(14)8-11(15-2)9-4-6-10(13)7-5-9/h4-7,11,13H,3,8H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (3S)-3-(4-hydroxyphenyl)-3-methoxypropanoate?
ethyl (3S)-3-(4-hydroxyphenyl)-3-methoxypropanoate has a molecular weight of 224.26 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(4-hydroxyphenyl)-3-methoxypropanoate is sourced from PubChem (CID 129379354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).