4-oxo-4-[4-(1,2,3-trihydroxypropyl)phenyl]butanoic acid

C13H16O6 — CID 170818789

IUPAC4-oxo-4-[4-(1,2,3-trihydroxypropyl)phenyl]butanoic acid
SMILESO=C(O)CCC(=O)c1ccc(C(O)C(O)CO)cc1
InChIInChI=1S/C13H16O6/c14-7-11(16)13(19)9-3-1-8(2-4-9)10(15)5-6-12(17)18/h1-4,11,13-14,16,19H,5-7H2,(H,17,18)
InChIKeyLUTRZXMGYSONFX-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.12
Rot. Bonds7

About 4-oxo-4-[4-(1,2,3-trihydroxypropyl)phenyl]butanoic acid

4-oxo-4-[4-(1,2,3-trihydroxypropyl)phenyl]butanoic acid (PubChem CID 170818789) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is 4-oxo-4-[4-(1,2,3-trihydroxypropyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-(1,2,3-trihydroxypropyl)phenyl]butanoic acid
PubChem CID170818789
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name4-oxo-4-[4-(1,2,3-trihydroxypropyl)phenyl]butanoic acid
SMILESO=C(O)CCC(=O)c1ccc(C(O)C(O)CO)cc1
InChIInChI=1S/C13H16O6/c14-7-11(16)13(19)9-3-1-8(2-4-9)10(15)5-6-12(17)18/h1-4,11,13-14,16,19H,5-7H2,(H,17,18)
InChIKeyLUTRZXMGYSONFX-UHFFFAOYSA-N
XLogP0.12
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)phenyl]-4-oxobutanoic acid
CID 171869115
4-[4-(4-azido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoic acid
CID 171880417
butanoic acid;1-phenylpropane-1,2,3-triol
CID 174886420
4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878164
CID 89129165
CID 89129165
4-[4-(2-hydroxyethylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165387
(1S)-1-(4-hydroxyphenyl)propane-1,2,3-triol
CID 141239504
(2R,3R)-1-phenylbutane-1,2,3,4-tetrol
CID 66722513
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280
4-[4-(3-hydroxypropylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165392
4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165396
2-amino-1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone
CID 171881746

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-(1,2,3-trihydroxypropyl)phenyl]butanoic acid?
The IUPAC name of 4-oxo-4-[4-(1,2,3-trihydroxypropyl)phenyl]butanoic acid (CID 170818789) is 4-oxo-4-[4-(1,2,3-trihydroxypropyl)phenyl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-(1,2,3-trihydroxypropyl)phenyl]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-(1,2,3-trihydroxypropyl)phenyl]butanoic acid is O=C(O)CCC(=O)c1ccc(C(O)C(O)CO)cc1.
What is the InChIKey of 4-oxo-4-[4-(1,2,3-trihydroxypropyl)phenyl]butanoic acid?
The InChIKey is LUTRZXMGYSONFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c14-7-11(16)13(19)9-3-1-8(2-4-9)10(15)5-6-12(17)18/h1-4,11,13-14,16,19H,5-7H2,(H,17,18).
What are the key properties of 4-oxo-4-[4-(1,2,3-trihydroxypropyl)phenyl]butanoic acid?
4-oxo-4-[4-(1,2,3-trihydroxypropyl)phenyl]butanoic acid has a molecular weight of 268.26 g/mol, XLogP of 0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-(1,2,3-trihydroxypropyl)phenyl]butanoic acid is sourced from PubChem (CID 170818789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).