3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butanoic acid

C12H16O5 — CID 171877617

IUPAC3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butanoic acid
SMILESO=C(O)CC(O)C(O)c1ccc(CCO)cc1
InChIInChI=1S/C12H16O5/c13-6-5-8-1-3-9(4-2-8)12(17)10(14)7-11(15)16/h1-4,10,12-14,17H,5-7H2,(H,15,16)
InChIKeyZSQXUQBHBRGSAW-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.09
Rot. Bonds6

About 3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butanoic acid

3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butanoic acid (PubChem CID 171877617) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butanoic acid
PubChem CID171877617
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butanoic acid
SMILESO=C(O)CC(O)C(O)c1ccc(CCO)cc1
InChIInChI=1S/C12H16O5/c13-6-5-8-1-3-9(4-2-8)12(17)10(14)7-11(15)16/h1-4,10,12-14,17H,5-7H2,(H,15,16)
InChIKeyZSQXUQBHBRGSAW-UHFFFAOYSA-N
XLogP0.09
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydroxy-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 170823909
N-[3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butyl]acetamide
CID 171882991
3,4-dihydroxy-4-[4-(methylamino)phenyl]butanoic acid
CID 171877416
4-(4-fluorosulfonylphenyl)-3,4-dihydroxybutanoic acid
CID 171877991
4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878164
3-azido-1-[4-(2-hydroxyethyl)phenyl]propane-1,2-diol
CID 170825964
4-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]butanoic acid
CID 171862895
4-[4-(cyclopropanecarbonyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878414
4-[4-(carbamothioylamino)phenyl]-3,4-dihydroxybutanoic acid
CID 171878043
3-amino-3-[4-(3-hydroxypropyl)phenyl]propanoic acid
CID 117115833
3,4-dihydroxy-4-[4-(1H-pyrazol-5-yl)phenyl]butanoic acid
CID 171878428
4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877281

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butanoic acid?
The IUPAC name of 3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butanoic acid (CID 171877617) is 3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butanoic acid?
The canonical SMILES for 3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butanoic acid is O=C(O)CC(O)C(O)c1ccc(CCO)cc1.
What is the InChIKey of 3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butanoic acid?
The InChIKey is ZSQXUQBHBRGSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c13-6-5-8-1-3-9(4-2-8)12(17)10(14)7-11(15)16/h1-4,10,12-14,17H,5-7H2,(H,15,16).
What are the key properties of 3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butanoic acid?
3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butanoic acid has a molecular weight of 240.25 g/mol, XLogP of 0.09, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butanoic acid is sourced from PubChem (CID 171877617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).