2-[2-[6-(2,3-dihydroxyphenyl)hexoxy]phenyl]-2-oxoacetic acid

C20H22O6 — CID 57323072

IUPAC2-[2-[6-(2,3-dihydroxyphenyl)hexoxy]phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccccc1OCCCCCCc1cccc(O)c1O
InChIInChI=1S/C20H22O6/c21-16-11-7-9-14(18(16)22)8-3-1-2-6-13-26-17-12-5-4-10-15(17)19(23)20(24)25/h4-5,7,9-12,21-22H,1-3,6,8,13H2,(H,24,25)
InChIKeyOHRQYGJTWJVQNW-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.55
Rot. Bonds10

About 2-[2-[6-(2,3-dihydroxyphenyl)hexoxy]phenyl]-2-oxoacetic acid

2-[2-[6-(2,3-dihydroxyphenyl)hexoxy]phenyl]-2-oxoacetic acid (PubChem CID 57323072) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is 2-[2-[6-(2,3-dihydroxyphenyl)hexoxy]phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-[6-(2,3-dihydroxyphenyl)hexoxy]phenyl]-2-oxoacetic acid
PubChem CID57323072
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name2-[2-[6-(2,3-dihydroxyphenyl)hexoxy]phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccccc1OCCCCCCc1cccc(O)c1O
InChIInChI=1S/C20H22O6/c21-16-11-7-9-14(18(16)22)8-3-1-2-6-13-26-17-12-5-4-10-15(17)19(23)20(24)25/h4-5,7,9-12,21-22H,1-3,6,8,13H2,(H,24,25)
InChIKeyOHRQYGJTWJVQNW-UHFFFAOYSA-N
XLogP3.55
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-(4-acetyl-3-hydroxyphenoxy)propoxy]phenyl]-2-oxoacetic acid
CID 19004456
acetic acid;3-pentadecylbenzene-1,2-diol
CID 67779350
2,6-bis(5-phenylpentoxy)phenol
CID 57224356
2-[N-(carboxymethyl)-3-[5-(2,3-dihydroxyphenyl)pentoxy]-4-tetradecoxyanilino]acetic acid
CID 19388964
3-(6-butoxyhexyl)benzene-1,2-diol
CID 154435441
3-(13-butoxytridecyl)benzene-1,2-diol
CID 154435829
3-(5-heptoxypentyl)benzene-1,2-diol
CID 154435375
3-(13-heptoxytridecyl)benzene-1,2-diol
CID 154435835
[3-(6-bromohexyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498869
2-(16-hydroxyhexadecoxy)benzoic acid
CID 139706131
2-(16-chlorohexadecoxy)benzoic acid
CID 56630672
(2-hexylphenyl) 3-hexyl-2-hydroxybenzoate
CID 54026467

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(2,3-dihydroxyphenyl)hexoxy]phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[2-[6-(2,3-dihydroxyphenyl)hexoxy]phenyl]-2-oxoacetic acid (CID 57323072) is 2-[2-[6-(2,3-dihydroxyphenyl)hexoxy]phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-[6-(2,3-dihydroxyphenyl)hexoxy]phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-[6-(2,3-dihydroxyphenyl)hexoxy]phenyl]-2-oxoacetic acid is O=C(O)C(=O)c1ccccc1OCCCCCCc1cccc(O)c1O.
What is the InChIKey of 2-[2-[6-(2,3-dihydroxyphenyl)hexoxy]phenyl]-2-oxoacetic acid?
The InChIKey is OHRQYGJTWJVQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c21-16-11-7-9-14(18(16)22)8-3-1-2-6-13-26-17-12-5-4-10-15(17)19(23)20(24)25/h4-5,7,9-12,21-22H,1-3,6,8,13H2,(H,24,25).
What are the key properties of 2-[2-[6-(2,3-dihydroxyphenyl)hexoxy]phenyl]-2-oxoacetic acid?
2-[2-[6-(2,3-dihydroxyphenyl)hexoxy]phenyl]-2-oxoacetic acid has a molecular weight of 358.39 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(2,3-dihydroxyphenyl)hexoxy]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 57323072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).