3-[3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]propanoic acid

C15H20O6 — CID 171897946

IUPAC3-[3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]propanoic acid
SMILESCCOC(=O)CC(O)C(O)c1cccc(CCC(=O)O)c1
InChIInChI=1S/C15H20O6/c1-2-21-14(19)9-12(16)15(20)11-5-3-4-10(8-11)6-7-13(17)18/h3-5,8,12,15-16,20H,2,6-7,9H2,1H3,(H,17,18)
InChIKeyUWUBQJDYHLZAOW-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.05
Rot. Bonds8

About 3-[3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]propanoic acid

3-[3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]propanoic acid (PubChem CID 171897946) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-[3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]propanoic acid
PubChem CID171897946
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name3-[3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]propanoic acid
SMILESCCOC(=O)CC(O)C(O)c1cccc(CCC(=O)O)c1
InChIInChI=1S/C15H20O6/c1-2-21-14(19)9-12(16)15(20)11-5-3-4-10(8-11)6-7-13(17)18/h3-5,8,12,15-16,20H,2,6-7,9H2,1H3,(H,17,18)
InChIKeyUWUBQJDYHLZAOW-UHFFFAOYSA-N
XLogP1.05
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
CID 171897327
ethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171896907
ethyl 3,4-dihydroxy-4-[3-(2-oxopropyl)phenyl]butanoate
CID 171897723
ethyl 3-(3-propan-2-ylphenyl)propanoate
CID 59134593
methyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
CID 171895535
ethyl 3,4-dihydroxy-4-(3-trimethylsilylphenyl)butanoate
CID 171897631
ethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate
CID 171897396
ethyl 4-[3-(hydrazinecarbonyl)phenyl]-3,4-dihydroxybutanoate
CID 171897778
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
3-[3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]propanoic acid
CID 171885405
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
CID 171897684
2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171899481

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]propanoic acid (CID 171897946) is 3-[3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]propanoic acid is CCOC(=O)CC(O)C(O)c1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]propanoic acid?
The InChIKey is UWUBQJDYHLZAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-2-21-14(19)9-12(16)15(20)11-5-3-4-10(8-11)6-7-13(17)18/h3-5,8,12,15-16,20H,2,6-7,9H2,1H3,(H,17,18).
What are the key properties of 3-[3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]propanoic acid?
3-[3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]propanoic acid has a molecular weight of 296.32 g/mol, XLogP of 1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]propanoic acid is sourced from PubChem (CID 171897946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).