3-tert-butyl-2-hydroxybenzoic acid;2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid

C27H30O9 — CID 161441578

IUPAC3-tert-butyl-2-hydroxybenzoic acid;2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid
SMILESCC(C)(C)c1cccc(C(=O)O)c1O.COc1ccc(OCCOc2ccc(C(=O)O)c(O)c2)cc1
InChIInChI=1S/C16H16O6.C11H14O3/c1-20-11-2-4-12(5-3-11)21-8-9-22-13-6-7-14(16(18)19)15(17)10-13;1-11(2,3)8-6-4-5-7(9(8)12)10(13)14/h2-7,10,17H,8-9H2,1H3,(H,18,19);4-6,12H,1-3H3,(H,13,14)
InChIKeyVZIMBXZXEQEGRG-UHFFFAOYSA-N
MW498.53 g/mol
LogP4.94
Rot. Bonds8

About 3-tert-butyl-2-hydroxybenzoic acid;2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid

3-tert-butyl-2-hydroxybenzoic acid;2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid (PubChem CID 161441578) has the molecular formula C27H30O9 and a molecular weight of 498.53 g/mol. Its IUPAC name is 3-tert-butyl-2-hydroxybenzoic acid;2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-tert-butyl-2-hydroxybenzoic acid;2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid
PubChem CID161441578
Molecular FormulaC27H30O9
Molecular Weight498.53 g/mol
Exact Mass498.19
IUPAC Name3-tert-butyl-2-hydroxybenzoic acid;2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid
SMILESCC(C)(C)c1cccc(C(=O)O)c1O.COc1ccc(OCCOc2ccc(C(=O)O)c(O)c2)cc1
InChIInChI=1S/C16H16O6.C11H14O3/c1-20-11-2-4-12(5-3-11)21-8-9-22-13-6-7-14(16(18)19)15(17)10-13;1-11(2,3)8-6-4-5-7(9(8)12)10(13)14/h2-7,10,17H,8-9H2,1H3,(H,18,19);4-6,12H,1-3H3,(H,13,14)
InChIKeyVZIMBXZXEQEGRG-UHFFFAOYSA-N
XLogP4.94
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 14177358
4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364
4-[2-(4-chlorophenoxy)ethoxy]-2-hydroxybenzoic acid
CID 19857045
2-hydroxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzoic acid
CID 19857055
2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc
CID 70268719
2-(4-methoxyphenoxy)ethyl 2,4-dihydroxybenzoate
CID 2647186
3-tert-butyl-2-hydroxybenzoic acid;diphenyl carbonate
CID 87346943
2,6-dihydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid;zinc
CID 67821709
4-(2-aminoethoxy)-2-hydroxybenzoic acid
CID 18506511
4-methoxy-2-(2-naphthalen-2-yloxyethoxy)benzoic acid
CID 22687818
2-hydroxy-4-[2-(4-hydroxy-2-methylphenoxy)ethoxy]benzoic acid
CID 67375658
4-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]propan-2-yl]-2-hydroxybenzoic acid
CID 67746394

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-hydroxybenzoic acid;2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid?
The IUPAC name of 3-tert-butyl-2-hydroxybenzoic acid;2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid (CID 161441578) is 3-tert-butyl-2-hydroxybenzoic acid;2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid.
What is the SMILES notation for 3-tert-butyl-2-hydroxybenzoic acid;2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid?
The canonical SMILES for 3-tert-butyl-2-hydroxybenzoic acid;2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid is CC(C)(C)c1cccc(C(=O)O)c1O.COc1ccc(OCCOc2ccc(C(=O)O)c(O)c2)cc1.
What is the InChIKey of 3-tert-butyl-2-hydroxybenzoic acid;2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid?
The InChIKey is VZIMBXZXEQEGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6.C11H14O3/c1-20-11-2-4-12(5-3-11)21-8-9-22-13-6-7-14(16(18)19)15(17)10-13;1-11(2,3)8-6-4-5-7(9(8)12)10(13)14/h2-7,10,17H,8-9H2,1H3,(H,18,19);4-6,12H,1-3H3,(H,13,14).
What are the key properties of 3-tert-butyl-2-hydroxybenzoic acid;2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid?
3-tert-butyl-2-hydroxybenzoic acid;2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid has a molecular weight of 498.53 g/mol, XLogP of 4.94, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-hydroxybenzoic acid;2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid is sourced from PubChem (CID 161441578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).