ethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate

C14H18O5 — CID 103601084

IUPACethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccc(O)c(OCC)c1
InChIInChI=1S/C14H18O5/c1-3-18-13-9-10(5-6-12(13)16)11(15)7-8-14(17)19-4-2/h5-6,9,16H,3-4,7-8H2,1-2H3
InChIKeyCYUHGUGQNRZITP-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.32
Rot. Bonds7

About ethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate

ethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate (PubChem CID 103601084) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is ethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate
PubChem CID103601084
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Nameethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccc(O)c(OCC)c1
InChIInChI=1S/C14H18O5/c1-3-18-13-9-10(5-6-12(13)16)11(15)7-8-14(17)19-4-2/h5-6,9,16H,3-4,7-8H2,1-2H3
InChIKeyCYUHGUGQNRZITP-UHFFFAOYSA-N
XLogP2.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate
CID 2531730
ethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate
CID 114016246
ethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate
CID 54397227
pentyl 4-(3,4-dihydroxyphenyl)-4-oxobutanoate
CID 148560327
ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate
CID 90110270
4-amino-2-ethoxyphenol
CID 12856010
ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine
CID 123826611
ethyl 5-(4-ethoxyphenyl)-5-oxopentanoate
CID 24727563
ethyl 4-[3-(methoxymethoxy)phenyl]-4-oxobutanoate
CID 175964150
ethyl 4-oxo-4-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)butanoate
CID 19774796
ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate
CID 146005764
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate
CID 40856501

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate (CID 103601084) is ethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate is CCOC(=O)CCC(=O)c1ccc(O)c(OCC)c1.
What is the InChIKey of ethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate?
The InChIKey is CYUHGUGQNRZITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-3-18-13-9-10(5-6-12(13)16)11(15)7-8-14(17)19-4-2/h5-6,9,16H,3-4,7-8H2,1-2H3.
What are the key properties of ethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate?
ethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate has a molecular weight of 266.29 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 103601084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).