2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-3-(3-methylbut-2-enyl)benzoic acid

C20H22O6 — CID 23843930

IUPAC2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-3-(3-methylbut-2-enyl)benzoic acid
SMILESCC(C)=CCc1ccc(Oc2c(O)cc(C)cc2CO)c(C(=O)O)c1O
InChIInChI=1S/C20H22O6/c1-11(2)4-5-13-6-7-16(17(18(13)23)20(24)25)26-19-14(10-21)8-12(3)9-15(19)22/h4,6-9,21-23H,5,10H2,1-3H3,(H,24,25)
InChIKeyCQCKOPHUTBMXHC-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.90
Rot. Bonds6

About 2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-3-(3-methylbut-2-enyl)benzoic acid

2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-3-(3-methylbut-2-enyl)benzoic acid (PubChem CID 23843930) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is 2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-3-(3-methylbut-2-enyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-3-(3-methylbut-2-enyl)benzoic acid
PubChem CID23843930
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-3-(3-methylbut-2-enyl)benzoic acid
SMILESCC(C)=CCc1ccc(Oc2c(O)cc(C)cc2CO)c(C(=O)O)c1O
InChIInChI=1S/C20H22O6/c1-11(2)4-5-13-6-7-16(17(18(13)23)20(24)25)26-19-14(10-21)8-12(3)9-15(19)22/h4,6-9,21-23H,5,10H2,1-3H3,(H,24,25)
InChIKeyCQCKOPHUTBMXHC-UHFFFAOYSA-N
XLogP3.90
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-3-(3-methylbut-2-enyl)benzoic acid?
The IUPAC name of 2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-3-(3-methylbut-2-enyl)benzoic acid (CID 23843930) is 2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-3-(3-methylbut-2-enyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-3-(3-methylbut-2-enyl)benzoic acid?
The canonical SMILES for 2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-3-(3-methylbut-2-enyl)benzoic acid is CC(C)=CCc1ccc(Oc2c(O)cc(C)cc2CO)c(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-3-(3-methylbut-2-enyl)benzoic acid?
The InChIKey is CQCKOPHUTBMXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-11(2)4-5-13-6-7-16(17(18(13)23)20(24)25)26-19-14(10-21)8-12(3)9-15(19)22/h4,6-9,21-23H,5,10H2,1-3H3,(H,24,25).
What are the key properties of 2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-3-(3-methylbut-2-enyl)benzoic acid?
2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-3-(3-methylbut-2-enyl)benzoic acid has a molecular weight of 358.39 g/mol, XLogP of 3.90, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-3-(3-methylbut-2-enyl)benzoic acid is sourced from PubChem (CID 23843930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).