ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate

C12H16O5 — CID 171896820

IUPACethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(O)cc1
InChIInChI=1S/C12H16O5/c1-2-17-11(15)7-10(14)12(16)8-3-5-9(13)6-4-8/h3-6,10,12-14,16H,2,7H2,1H3
InChIKeyZMBOXUZYDMCUAI-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.74
Rot. Bonds5

About ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate

ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate (PubChem CID 171896820) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
PubChem CID171896820
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Nameethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(O)cc1
InChIInChI=1S/C12H16O5/c1-2-17-11(15)7-10(14)12(16)8-3-5-9(13)6-4-8/h3-6,10,12-14,16H,2,7H2,1H3
InChIKeyZMBOXUZYDMCUAI-UHFFFAOYSA-N
XLogP0.74
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanoate
CID 171897779
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898467
ethyl 4,4-bis(4-hydroxyphenyl)-3-methylbutanoate
CID 70442287
ethyl 3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butanoate
CID 171896844
ethyl 4-(6-amino-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896832
ethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897974
1-[4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid
CID 171898186
ethyl (3S)-3-(4-hydroxyphenyl)-3-methoxypropanoate
CID 129379354
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
CID 171897684
ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897492
ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896963

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate?
The IUPAC name of ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate (CID 171896820) is ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate.
What is the SMILES notation for ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate?
The canonical SMILES for ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate is CCOC(=O)CC(O)C(O)c1ccc(O)cc1.
What is the InChIKey of ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate?
The InChIKey is ZMBOXUZYDMCUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-2-17-11(15)7-10(14)12(16)8-3-5-9(13)6-4-8/h3-6,10,12-14,16H,2,7H2,1H3.
What are the key properties of ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate?
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate has a molecular weight of 240.25 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate is sourced from PubChem (CID 171896820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).