4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid

C11H14O6 — CID 52920331

IUPAC4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid
SMILESO=C(O)CCC(O)Cc1cc(O)c(O)c(O)c1
InChIInChI=1S/C11H14O6/c12-7(1-2-10(15)16)3-6-4-8(13)11(17)9(14)5-6/h4-5,7,12-14,17H,1-3H2,(H,15,16)
InChIKeyYQEDZQHHBNDZEM-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.57
Rot. Bonds5

About 4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid

4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid (PubChem CID 52920331) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is 4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid.

Molecular Properties

Compound Name4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid
PubChem CID52920331
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid
SMILESO=C(O)CCC(O)Cc1cc(O)c(O)c(O)c1
InChIInChI=1S/C11H14O6/c12-7(1-2-10(15)16)3-6-4-8(13)11(17)9(14)5-6/h4-5,7,12-14,17H,1-3H2,(H,15,16)
InChIKeyYQEDZQHHBNDZEM-UHFFFAOYSA-N
XLogP0.57
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2,3-bis[(3,4,5-trihydroxyphenyl)methyl]hexanedioic acid
CID 172870233
2-[(3,4,5-trihydroxyphenyl)methyl]propanedioic acid
CID 87115581
5-(2-hydroxypropyl)benzene-1,2,3-triol
CID 141358903
9-(3,4,5-trihydroxyphenyl)nonanoic acid
CID 162392807
5-[2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]benzene-1,2,3-triol
CID 90842264
17-(3,4,5-trihydroxyphenyl)heptadecanoic acid
CID 162392819
5-[(2S)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]benzene-1,2,3-triol
CID 101127474
(2S,3S)-2,3-bis[(3,4-dihydroxy-5-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(3,4-dihydroxy-5-methoxyphenyl)methyl]hexanedioic acid
CID 172870240
4,7,10-trihydroxytridecanedioic acid
CID 174508120
N-hydroxy-2-[[1-hydroxy-2-(3,4,5-trihydroxyphenyl)ethyl]amino]acetamide
CID 166986658
3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid
CID 117289030
methyl 2-amino-3-(3,4,5-trihydroxyphenyl)propanoate
CID 91499615

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid?
The IUPAC name of 4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid (CID 52920331) is 4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid.
What is the SMILES notation for 4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid?
The canonical SMILES for 4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid is O=C(O)CCC(O)Cc1cc(O)c(O)c(O)c1.
What is the InChIKey of 4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid?
The InChIKey is YQEDZQHHBNDZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6/c12-7(1-2-10(15)16)3-6-4-8(13)11(17)9(14)5-6/h4-5,7,12-14,17H,1-3H2,(H,15,16).
What are the key properties of 4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid?
4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid has a molecular weight of 242.23 g/mol, XLogP of 0.57, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid is sourced from PubChem (CID 52920331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).