4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzoic acid

C12H16O5 — CID 117353068

IUPAC4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzoic acid
SMILESCOc1cc(O)c(C(C)(C)CO)cc1C(=O)O
InChIInChI=1S/C12H16O5/c1-12(2,6-13)8-4-7(11(15)16)10(17-3)5-9(8)14/h4-5,13-14H,6H2,1-3H3,(H,15,16)
InChIKeyQOHQTZQKUGOXMQ-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.37
Rot. Bonds4

About 4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzoic acid

4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzoic acid (PubChem CID 117353068) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzoic acid
PubChem CID117353068
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzoic acid
SMILESCOc1cc(O)c(C(C)(C)CO)cc1C(=O)O
InChIInChI=1S/C12H16O5/c1-12(2,6-13)8-4-7(11(15)16)10(17-3)5-9(8)14/h4-5,13-14H,6H2,1-3H3,(H,15,16)
InChIKeyQOHQTZQKUGOXMQ-UHFFFAOYSA-N
XLogP1.37
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-hydroxy-2-methylpropan-2-yl)-2,4-dimethoxybenzoic acid
CID 117388809
4-bromo-2-(1-hydroxy-2-methylpropan-2-yl)-5-methoxyphenol
CID 117439695
5-tert-butyl-2-hydroxy-4-methoxybenzoic acid
CID 151019473
4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile
CID 117315555
4-hydroxy-5-(3-hydroxypropyl)-2-methoxybenzoic acid
CID 117325025
6-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 57422331
2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]-2-methylpropan-1-ol
CID 117445820
5-(1-amino-2-hydroxyethyl)-2-hydroxy-4-methoxybenzoic acid
CID 117326312
2-(1-hydroxy-2-methylpropan-2-yl)-4,5-dimethoxybenzaldehyde
CID 117349264
5-(2-ethoxy-2-oxoacetyl)-2-hydroxy-4-methoxybenzoic acid
CID 117423954
2-(5-bromo-2-fluoro-3-methoxyphenyl)-2-methylpropan-1-ol
CID 117443682
4-amino-2-methoxy-5-sulfobenzoic acid
CID 88698300

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzoic acid?
The IUPAC name of 4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzoic acid (CID 117353068) is 4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzoic acid.
What is the SMILES notation for 4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzoic acid?
The canonical SMILES for 4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzoic acid is COc1cc(O)c(C(C)(C)CO)cc1C(=O)O.
What is the InChIKey of 4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzoic acid?
The InChIKey is QOHQTZQKUGOXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-12(2,6-13)8-4-7(11(15)16)10(17-3)5-9(8)14/h4-5,13-14H,6H2,1-3H3,(H,15,16).
What are the key properties of 4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzoic acid?
4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzoic acid has a molecular weight of 240.25 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzoic acid is sourced from PubChem (CID 117353068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).