4-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]-4-oxobutanoic acid

C13H16O7S — CID 171866983

IUPAC4-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]-4-oxobutanoic acid
SMILESCCOC(=O)C(O)C(O)c1ccc(C(=O)CCC(=O)O)s1
InChIInChI=1S/C13H16O7S/c1-2-20-13(19)12(18)11(17)9-5-4-8(21-9)7(14)3-6-10(15)16/h4-5,11-12,17-18H,2-3,6H2,1H3,(H,15,16)
InChIKeyUKLHPLXJIOZVOJ-UHFFFAOYSA-N
MW316.33 g/mol
LogP0.75
Rot. Bonds8

About 4-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]-4-oxobutanoic acid

4-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]-4-oxobutanoic acid (PubChem CID 171866983) has the molecular formula C13H16O7S and a molecular weight of 316.33 g/mol. Its IUPAC name is 4-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]-4-oxobutanoic acid
PubChem CID171866983
Molecular FormulaC13H16O7S
Molecular Weight316.33 g/mol
Exact Mass316.06
IUPAC Name4-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]-4-oxobutanoic acid
SMILESCCOC(=O)C(O)C(O)c1ccc(C(=O)CCC(=O)O)s1
InChIInChI=1S/C13H16O7S/c1-2-20-13(19)12(18)11(17)9-5-4-8(21-9)7(14)3-6-10(15)16/h4-5,11-12,17-18H,2-3,6H2,1H3,(H,15,16)
InChIKeyUKLHPLXJIOZVOJ-UHFFFAOYSA-N
XLogP0.75
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]-4-oxobutanoic acid (CID 171866983) is 4-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]-4-oxobutanoic acid is CCOC(=O)C(O)C(O)c1ccc(C(=O)CCC(=O)O)s1.
What is the InChIKey of 4-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]-4-oxobutanoic acid?
The InChIKey is UKLHPLXJIOZVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7S/c1-2-20-13(19)12(18)11(17)9-5-4-8(21-9)7(14)3-6-10(15)16/h4-5,11-12,17-18H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 4-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]-4-oxobutanoic acid?
4-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]-4-oxobutanoic acid has a molecular weight of 316.33 g/mol, XLogP of 0.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 171866983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).