5-tert-butyl-2-hydroxy-4-methoxybenzoic acid

C12H16O4 — CID 151019473

IUPAC5-tert-butyl-2-hydroxy-4-methoxybenzoic acid
SMILESCOc1cc(O)c(C(=O)O)cc1C(C)(C)C
InChIInChI=1S/C12H16O4/c1-12(2,3)8-5-7(11(14)15)9(13)6-10(8)16-4/h5-6,13H,1-4H3,(H,14,15)
InChIKeyLXTPNNLHBKRBKZ-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.40
Rot. Bonds2

About 5-tert-butyl-2-hydroxy-4-methoxybenzoic acid

5-tert-butyl-2-hydroxy-4-methoxybenzoic acid (PubChem CID 151019473) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 5-tert-butyl-2-hydroxy-4-methoxybenzoic acid.

Molecular Properties

Compound Name5-tert-butyl-2-hydroxy-4-methoxybenzoic acid
PubChem CID151019473
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name5-tert-butyl-2-hydroxy-4-methoxybenzoic acid
SMILESCOc1cc(O)c(C(=O)O)cc1C(C)(C)C
InChIInChI=1S/C12H16O4/c1-12(2,3)8-5-7(11(14)15)9(13)6-10(8)16-4/h5-6,13H,1-4H3,(H,14,15)
InChIKeyLXTPNNLHBKRBKZ-UHFFFAOYSA-N
XLogP2.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-tert-butyl-2,4-dimethoxyphenyl)ethanone
CID 23035413
4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzoic acid
CID 117353068
5-(1-hydroxy-2-methylpropan-2-yl)-2,4-dimethoxybenzoic acid
CID 117388809
(E)-3-(5-tert-butyl-4-methoxy-2-methylphenyl)but-2-enoic acid
CID 82302729
5-tert-butyl-2-(2-iodopropan-2-yl)-4-methoxyphenol
CID 126635060
5-(1-amino-2-hydroxyethyl)-2-hydroxy-4-methoxybenzoic acid
CID 117326312
1-[4-(5-tert-butyl-4-methoxy-2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110761833
5-(2-ethoxy-2-oxoacetyl)-2-hydroxy-4-methoxybenzoic acid
CID 117423954
2-(2-fluoropropan-2-yl)-4,5-dimethoxybenzoic acid
CID 84703270
5-tert-butyl-3-hydroxy-2-methoxybenzoic acid
CID 117321870
1-(5-tert-butyl-4-methoxy-2-methylphenyl)-3-methoxypropan-1-one
CID 82053745
2-tert-butyl-5-(2-hydroxypropan-2-yl)-4-methoxyphenol
CID 117349561

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-hydroxy-4-methoxybenzoic acid?
The IUPAC name of 5-tert-butyl-2-hydroxy-4-methoxybenzoic acid (CID 151019473) is 5-tert-butyl-2-hydroxy-4-methoxybenzoic acid.
What is the SMILES notation for 5-tert-butyl-2-hydroxy-4-methoxybenzoic acid?
The canonical SMILES for 5-tert-butyl-2-hydroxy-4-methoxybenzoic acid is COc1cc(O)c(C(=O)O)cc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-2-hydroxy-4-methoxybenzoic acid?
The InChIKey is LXTPNNLHBKRBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-12(2,3)8-5-7(11(14)15)9(13)6-10(8)16-4/h5-6,13H,1-4H3,(H,14,15).
What are the key properties of 5-tert-butyl-2-hydroxy-4-methoxybenzoic acid?
5-tert-butyl-2-hydroxy-4-methoxybenzoic acid has a molecular weight of 224.26 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-hydroxy-4-methoxybenzoic acid is sourced from PubChem (CID 151019473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).