2,6-dihydroxy-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid

C18H20O4 — CID 70614004

IUPAC2,6-dihydroxy-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid
SMILESCCC(C)(C)c1ccc(-c2ccc(O)c(C(=O)O)c2O)cc1
InChIInChI=1S/C18H20O4/c1-4-18(2,3)12-7-5-11(6-8-12)13-9-10-14(19)15(16(13)20)17(21)22/h5-10,19-20H,4H2,1-3H3,(H,21,22)
InChIKeyJDSUNQZONCTACO-UHFFFAOYSA-N
MW300.35 g/mol
LogP4.15
Rot. Bonds4

About 2,6-dihydroxy-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid

2,6-dihydroxy-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid (PubChem CID 70614004) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 2,6-dihydroxy-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name2,6-dihydroxy-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid
PubChem CID70614004
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name2,6-dihydroxy-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid
SMILESCCC(C)(C)c1ccc(-c2ccc(O)c(C(=O)O)c2O)cc1
InChIInChI=1S/C18H20O4/c1-4-18(2,3)12-7-5-11(6-8-12)13-9-10-14(19)15(16(13)20)17(21)22/h5-10,19-20H,4H2,1-3H3,(H,21,22)
InChIKeyJDSUNQZONCTACO-UHFFFAOYSA-N
XLogP4.15
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-carboxyphenyl)-2,6-dihydroxybenzoic acid
CID 175459073
4-chloro-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid
CID 107990138
5-[4-(2-methylbutan-2-yl)phenyl]furan-2-carboxylic acid
CID 66257827
2-ethyl-4-(2-methylbutan-2-yl)phenol
CID 13132257
7-tert-butyl-2-hydroxynaphthalene-1-carboxylic acid
CID 19606931
2-(4-tert-butylphenyl)-4-phenylbenzene-1,3-diol
CID 22620601
formic acid;2-methylbutan-2-ylbenzene
CID 158175832
1-[4-(2-methylbutan-2-yl)phenyl]propan-1-one
CID 19870051
3-[4-(2-methylbutan-2-yl)phenyl]furan-2-carbaldehyde
CID 106888479
3-methyl-4-[4-(2-methylbutan-2-yl)phenyl]aniline
CID 66259186
2-[4-(2-methylbutan-2-yl)phenyl]benzaldehyde
CID 66257438
ethyl 2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-oxoacetate
CID 117415024

Frequently Asked Questions

What is the IUPAC name of 2,6-dihydroxy-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid?
The IUPAC name of 2,6-dihydroxy-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid (CID 70614004) is 2,6-dihydroxy-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid.
What is the SMILES notation for 2,6-dihydroxy-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid?
The canonical SMILES for 2,6-dihydroxy-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid is CCC(C)(C)c1ccc(-c2ccc(O)c(C(=O)O)c2O)cc1.
What is the InChIKey of 2,6-dihydroxy-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid?
The InChIKey is JDSUNQZONCTACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-4-18(2,3)12-7-5-11(6-8-12)13-9-10-14(19)15(16(13)20)17(21)22/h5-10,19-20H,4H2,1-3H3,(H,21,22).
What are the key properties of 2,6-dihydroxy-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid?
2,6-dihydroxy-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid has a molecular weight of 300.35 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroxy-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid is sourced from PubChem (CID 70614004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).