6-(2,5-dihydroxy-4-methoxyphenyl)hexanoic acid

C13H18O5 — CID 22910786

IUPAC6-(2,5-dihydroxy-4-methoxyphenyl)hexanoic acid
SMILESCOc1cc(O)c(CCCCCC(=O)O)cc1O
InChIInChI=1S/C13H18O5/c1-18-12-8-10(14)9(7-11(12)15)5-3-2-4-6-13(16)17/h7-8,14-15H,2-6H2,1H3,(H,16,17)
InChIKeyCYLILFNAFLLAKO-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.29
Rot. Bonds7

About 6-(2,5-dihydroxy-4-methoxyphenyl)hexanoic acid

6-(2,5-dihydroxy-4-methoxyphenyl)hexanoic acid (PubChem CID 22910786) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 6-(2,5-dihydroxy-4-methoxyphenyl)hexanoic acid.

Molecular Properties

Compound Name6-(2,5-dihydroxy-4-methoxyphenyl)hexanoic acid
PubChem CID22910786
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name6-(2,5-dihydroxy-4-methoxyphenyl)hexanoic acid
SMILESCOc1cc(O)c(CCCCCC(=O)O)cc1O
InChIInChI=1S/C13H18O5/c1-18-12-8-10(14)9(7-11(12)15)5-3-2-4-6-13(16)17/h7-8,14-15H,2-6H2,1H3,(H,16,17)
InChIKeyCYLILFNAFLLAKO-UHFFFAOYSA-N
XLogP2.29
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

10-(2,5-dihydroxy-4-tetradecylphenyl)decanoic acid
CID 23471248
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
7-(2-methoxyphenyl)heptanoic acid
CID 59451681
5-(4-methoxy-2,5-dimethylphenyl)pentanoic acid
CID 93185741
2-methoxy-5-propylbenzene-1,4-diol
CID 5314475
5-(2-methoxyphenyl)pentanoic acid
CID 25050817
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
2-(4,5-dihydroxy-2-methoxyphenyl)acetic acid
CID 141381031
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
3-(4-fluoro-5-hydroxy-2-methoxyphenyl)propanoic acid
CID 117304993
4-hydroxy-5-(3-hydroxypropyl)-2-methoxybenzoic acid
CID 117325025
8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid
CID 133052556

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dihydroxy-4-methoxyphenyl)hexanoic acid?
The IUPAC name of 6-(2,5-dihydroxy-4-methoxyphenyl)hexanoic acid (CID 22910786) is 6-(2,5-dihydroxy-4-methoxyphenyl)hexanoic acid.
What is the SMILES notation for 6-(2,5-dihydroxy-4-methoxyphenyl)hexanoic acid?
The canonical SMILES for 6-(2,5-dihydroxy-4-methoxyphenyl)hexanoic acid is COc1cc(O)c(CCCCCC(=O)O)cc1O.
What is the InChIKey of 6-(2,5-dihydroxy-4-methoxyphenyl)hexanoic acid?
The InChIKey is CYLILFNAFLLAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-18-12-8-10(14)9(7-11(12)15)5-3-2-4-6-13(16)17/h7-8,14-15H,2-6H2,1H3,(H,16,17).
What are the key properties of 6-(2,5-dihydroxy-4-methoxyphenyl)hexanoic acid?
6-(2,5-dihydroxy-4-methoxyphenyl)hexanoic acid has a molecular weight of 254.28 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dihydroxy-4-methoxyphenyl)hexanoic acid is sourced from PubChem (CID 22910786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).