4-hydroxy-2-(2-methylpropyl)benzoic acid;2-methylpropyl 4-hydroxybenzoate

C22H28O6 — CID 159650836

IUPAC4-hydroxy-2-(2-methylpropyl)benzoic acid;2-methylpropyl 4-hydroxybenzoate
SMILESCC(C)COC(=O)c1ccc(O)cc1.CC(C)Cc1cc(O)ccc1C(=O)O
InChIInChI=1S/2C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9;1-7(2)5-8-6-9(12)3-4-10(8)11(13)14/h3-6,8,12H,7H2,1-2H3;3-4,6-7,12H,5H2,1-2H3,(H,13,14)
InChIKeyMRNWUCXFWHQYSL-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.49
Rot. Bonds6

About 4-hydroxy-2-(2-methylpropyl)benzoic acid;2-methylpropyl 4-hydroxybenzoate

4-hydroxy-2-(2-methylpropyl)benzoic acid;2-methylpropyl 4-hydroxybenzoate (PubChem CID 159650836) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is 4-hydroxy-2-(2-methylpropyl)benzoic acid;2-methylpropyl 4-hydroxybenzoate.

Molecular Properties

Compound Name4-hydroxy-2-(2-methylpropyl)benzoic acid;2-methylpropyl 4-hydroxybenzoate
PubChem CID159650836
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name4-hydroxy-2-(2-methylpropyl)benzoic acid;2-methylpropyl 4-hydroxybenzoate
SMILESCC(C)COC(=O)c1ccc(O)cc1.CC(C)Cc1cc(O)ccc1C(=O)O
InChIInChI=1S/2C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9;1-7(2)5-8-6-9(12)3-4-10(8)11(13)14/h3-6,8,12H,7H2,1-2H3;3-4,6-7,12H,5H2,1-2H3,(H,13,14)
InChIKeyMRNWUCXFWHQYSL-UHFFFAOYSA-N
XLogP4.49
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159405948
2-methylpropyl 4-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate
CID 70155942
4-hydroxy-2-(3-methyl-2-oxobutyl)benzoic acid
CID 148723621
hexyl 4-hydroxybenzoate;2-hexyl-4-hydroxybenzoic acid
CID 161294107
4-hydroxy-2-(3-methylbut-3-enyl)benzoic acid;3-methylbut-3-enyl 4-hydroxybenzoate
CID 161024842
2-methylpropyl 2-chloro-4-hydroxybenzoate
CID 154400611
4-(2-hydroxypropoxycarbonyl)-3-(2-hydroxypropyl)benzoic acid
CID 67630711
2-methylpropyl 4-aminobenzoate
CID 23616374
5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 91210060
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
4-bromo-2-(2-methylpropyl)benzoic acid
CID 24824351
2,6-dimethylheptyl 4-hydroxybenzoate
CID 15176802

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(2-methylpropyl)benzoic acid;2-methylpropyl 4-hydroxybenzoate?
The IUPAC name of 4-hydroxy-2-(2-methylpropyl)benzoic acid;2-methylpropyl 4-hydroxybenzoate (CID 159650836) is 4-hydroxy-2-(2-methylpropyl)benzoic acid;2-methylpropyl 4-hydroxybenzoate.
What is the SMILES notation for 4-hydroxy-2-(2-methylpropyl)benzoic acid;2-methylpropyl 4-hydroxybenzoate?
The canonical SMILES for 4-hydroxy-2-(2-methylpropyl)benzoic acid;2-methylpropyl 4-hydroxybenzoate is CC(C)COC(=O)c1ccc(O)cc1.CC(C)Cc1cc(O)ccc1C(=O)O.
What is the InChIKey of 4-hydroxy-2-(2-methylpropyl)benzoic acid;2-methylpropyl 4-hydroxybenzoate?
The InChIKey is MRNWUCXFWHQYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9;1-7(2)5-8-6-9(12)3-4-10(8)11(13)14/h3-6,8,12H,7H2,1-2H3;3-4,6-7,12H,5H2,1-2H3,(H,13,14).
What are the key properties of 4-hydroxy-2-(2-methylpropyl)benzoic acid;2-methylpropyl 4-hydroxybenzoate?
4-hydroxy-2-(2-methylpropyl)benzoic acid;2-methylpropyl 4-hydroxybenzoate has a molecular weight of 388.46 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(2-methylpropyl)benzoic acid;2-methylpropyl 4-hydroxybenzoate is sourced from PubChem (CID 159650836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).