4-(3,4-dihydroxyphenyl)-3-oxohexanoic acid

C12H14O5 — CID 152643870

IUPAC4-(3,4-dihydroxyphenyl)-3-oxohexanoic acid
SMILESCCC(C(=O)CC(=O)O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H14O5/c1-2-8(10(14)6-12(16)17)7-3-4-9(13)11(15)5-7/h3-5,8,13,15H,2,6H2,1H3,(H,16,17)
InChIKeyZGDGVEIPWOPDAG-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.64
Rot. Bonds5

About 4-(3,4-dihydroxyphenyl)-3-oxohexanoic acid

4-(3,4-dihydroxyphenyl)-3-oxohexanoic acid (PubChem CID 152643870) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-(3,4-dihydroxyphenyl)-3-oxohexanoic acid.

Molecular Properties

Compound Name4-(3,4-dihydroxyphenyl)-3-oxohexanoic acid
PubChem CID152643870
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name4-(3,4-dihydroxyphenyl)-3-oxohexanoic acid
SMILESCCC(C(=O)CC(=O)O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H14O5/c1-2-8(10(14)6-12(16)17)7-3-4-9(13)11(15)5-7/h3-5,8,13,15H,2,6H2,1H3,(H,16,17)
InChIKeyZGDGVEIPWOPDAG-UHFFFAOYSA-N
XLogP1.64
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3,4-dihydroxyphenyl)butanoate
CID 139641530
2-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)butanamide
CID 139641554
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid
CID 146306053
(2S)-2-(3,4-dihydroxyphenyl)pentanamide
CID 5324670
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
2-(3,4-dihydroxyphenyl)propanoic acid
CID 20848968
2-(3-cyano-4-hydroxyphenyl)butanoic acid
CID 84778234
2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid
CID 160845823
6-methylidene-3-phenyloctan-4-one
CID 115781087
ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 69387082
3-(3,4-dihydroxyphenyl)-2-[ethyl(methyl)amino]-3-hydroxypropanoic acid
CID 14070860
(2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid
CID 5310986

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroxyphenyl)-3-oxohexanoic acid?
The IUPAC name of 4-(3,4-dihydroxyphenyl)-3-oxohexanoic acid (CID 152643870) is 4-(3,4-dihydroxyphenyl)-3-oxohexanoic acid.
What is the SMILES notation for 4-(3,4-dihydroxyphenyl)-3-oxohexanoic acid?
The canonical SMILES for 4-(3,4-dihydroxyphenyl)-3-oxohexanoic acid is CCC(C(=O)CC(=O)O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-(3,4-dihydroxyphenyl)-3-oxohexanoic acid?
The InChIKey is ZGDGVEIPWOPDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-2-8(10(14)6-12(16)17)7-3-4-9(13)11(15)5-7/h3-5,8,13,15H,2,6H2,1H3,(H,16,17).
What are the key properties of 4-(3,4-dihydroxyphenyl)-3-oxohexanoic acid?
4-(3,4-dihydroxyphenyl)-3-oxohexanoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroxyphenyl)-3-oxohexanoic acid is sourced from PubChem (CID 152643870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).