ethyl 3,4-dihydroxy-4-[3-(2-oxopropyl)phenyl]butanoate

C15H20O5 — CID 171897723

IUPACethyl 3,4-dihydroxy-4-[3-(2-oxopropyl)phenyl]butanoate
SMILESCCOC(=O)CC(O)C(O)c1cccc(CC(C)=O)c1
InChIInChI=1S/C15H20O5/c1-3-20-14(18)9-13(17)15(19)12-6-4-5-11(8-12)7-10(2)16/h4-6,8,13,15,17,19H,3,7,9H2,1-2H3
InChIKeyHBCHGCJFSUDQNW-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.17
Rot. Bonds7

About ethyl 3,4-dihydroxy-4-[3-(2-oxopropyl)phenyl]butanoate

ethyl 3,4-dihydroxy-4-[3-(2-oxopropyl)phenyl]butanoate (PubChem CID 171897723) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-4-[3-(2-oxopropyl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-4-[3-(2-oxopropyl)phenyl]butanoate
PubChem CID171897723
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Nameethyl 3,4-dihydroxy-4-[3-(2-oxopropyl)phenyl]butanoate
SMILESCCOC(=O)CC(O)C(O)c1cccc(CC(C)=O)c1
InChIInChI=1S/C15H20O5/c1-3-20-14(18)9-13(17)15(19)12-6-4-5-11(8-12)7-10(2)16/h4-6,8,13,15,17,19H,3,7,9H2,1-2H3
InChIKeyHBCHGCJFSUDQNW-UHFFFAOYSA-N
XLogP1.17
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 3,4-dihydroxy-4-[3-(2-oxopropyl)phenyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171896907
ethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
CID 171897327
3-[3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]propanoic acid
CID 171897946
ethyl 4-[3-(hydrazinecarbonyl)phenyl]-3,4-dihydroxybutanoate
CID 171897778
ethyl 3,4-dihydroxy-4-(3-trimethylsilylphenyl)butanoate
CID 171897631
methyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate
CID 171899743
ethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate
CID 171897396
2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171899481
methyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
CID 171895535
ethyl 3,4-dihydroxy-4-(3-piperazin-1-ylphenyl)butanoate
CID 171898198
ethyl 2-[3-(2-oxopropyl)phenoxy]acetate
CID 59846798
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-4-[3-(2-oxopropyl)phenyl]butanoate?
The IUPAC name of ethyl 3,4-dihydroxy-4-[3-(2-oxopropyl)phenyl]butanoate (CID 171897723) is ethyl 3,4-dihydroxy-4-[3-(2-oxopropyl)phenyl]butanoate.
What is the SMILES notation for ethyl 3,4-dihydroxy-4-[3-(2-oxopropyl)phenyl]butanoate?
The canonical SMILES for ethyl 3,4-dihydroxy-4-[3-(2-oxopropyl)phenyl]butanoate is CCOC(=O)CC(O)C(O)c1cccc(CC(C)=O)c1.
What is the InChIKey of ethyl 3,4-dihydroxy-4-[3-(2-oxopropyl)phenyl]butanoate?
The InChIKey is HBCHGCJFSUDQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-3-20-14(18)9-13(17)15(19)12-6-4-5-11(8-12)7-10(2)16/h4-6,8,13,15,17,19H,3,7,9H2,1-2H3.
What are the key properties of ethyl 3,4-dihydroxy-4-[3-(2-oxopropyl)phenyl]butanoate?
ethyl 3,4-dihydroxy-4-[3-(2-oxopropyl)phenyl]butanoate has a molecular weight of 280.32 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxy-4-[3-(2-oxopropyl)phenyl]butanoate is sourced from PubChem (CID 171897723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).