6-(2,5-dihydroxyphenyl)hexanoic acid

C12H16O4 — CID 54544724

IUPAC6-(2,5-dihydroxyphenyl)hexanoic acid
SMILESO=C(O)CCCCCc1cc(O)ccc1O
InChIInChI=1S/C12H16O4/c13-10-6-7-11(14)9(8-10)4-2-1-3-5-12(15)16/h6-8,13-14H,1-5H2,(H,15,16)
InChIKeyZFSSJFWPNFOXAY-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.29
Rot. Bonds6

About 6-(2,5-dihydroxyphenyl)hexanoic acid

6-(2,5-dihydroxyphenyl)hexanoic acid (PubChem CID 54544724) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 6-(2,5-dihydroxyphenyl)hexanoic acid.

Molecular Properties

Compound Name6-(2,5-dihydroxyphenyl)hexanoic acid
PubChem CID54544724
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name6-(2,5-dihydroxyphenyl)hexanoic acid
SMILESO=C(O)CCCCCc1cc(O)ccc1O
InChIInChI=1S/C12H16O4/c13-10-6-7-11(14)9(8-10)4-2-1-3-5-12(15)16/h6-8,13-14H,1-5H2,(H,15,16)
InChIKeyZFSSJFWPNFOXAY-UHFFFAOYSA-N
XLogP2.29
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

16-(2-hydroxyphenyl)hexadecanoic acid
CID 118366934
2-tridecylbenzene-1,4-diol
CID 19033717
1,5-bis(2,5-dihydroxyphenyl)pentan-3-one
CID 141060265
sodium 2-dodecylbenzene-1,4-diol
CID 23460783
CID 70568956
CID 70568956
CID 70369806
CID 70369806
10-(2,5-dihydroxy-4-tetradecylphenyl)decanoic acid
CID 23471248
4-(2-fluoro-4-hydroxyphenyl)butanoic acid
CID 83699430
2-(3-hydroxypropyl)benzene-1,4-diol
CID 19362191
11-(3-oxocyclopropen-1-yl)undecanoic acid
CID 10243288
2-[10-(2-carboxy-5-hydroxyphenyl)decyl]-4-hydroxybenzoic acid
CID 70479873
11-(2-hexyl-5-hydroxyphenoxy)undecanoic acid
CID 68915235

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dihydroxyphenyl)hexanoic acid?
The IUPAC name of 6-(2,5-dihydroxyphenyl)hexanoic acid (CID 54544724) is 6-(2,5-dihydroxyphenyl)hexanoic acid.
What is the SMILES notation for 6-(2,5-dihydroxyphenyl)hexanoic acid?
The canonical SMILES for 6-(2,5-dihydroxyphenyl)hexanoic acid is O=C(O)CCCCCc1cc(O)ccc1O.
What is the InChIKey of 6-(2,5-dihydroxyphenyl)hexanoic acid?
The InChIKey is ZFSSJFWPNFOXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c13-10-6-7-11(14)9(8-10)4-2-1-3-5-12(15)16/h6-8,13-14H,1-5H2,(H,15,16).
What are the key properties of 6-(2,5-dihydroxyphenyl)hexanoic acid?
6-(2,5-dihydroxyphenyl)hexanoic acid has a molecular weight of 224.26 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dihydroxyphenyl)hexanoic acid is sourced from PubChem (CID 54544724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).