5-(1-hydroxy-2-methylpropan-2-yl)-2,4-dimethoxybenzoic acid

C13H18O5 — CID 117388809

IUPAC5-(1-hydroxy-2-methylpropan-2-yl)-2,4-dimethoxybenzoic acid
SMILESCOc1cc(OC)c(C(C)(C)CO)cc1C(=O)O
InChIInChI=1S/C13H18O5/c1-13(2,7-14)9-5-8(12(15)16)10(17-3)6-11(9)18-4/h5-6,14H,7H2,1-4H3,(H,15,16)
InChIKeyIYVWGCUNVDSRMX-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.67
Rot. Bonds5

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

5-(1-hydroxy-2-methylpropan-2-yl)-2,4-dimethoxybenzoic acid (PubChem CID 117388809) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 5-(1-hydroxy-2-methylpropan-2-yl)-2,4-dimethoxybenzoic acid.

Molecular Properties

Compound Name5-(1-hydroxy-2-methylpropan-2-yl)-2,4-dimethoxybenzoic acid
PubChem CID117388809
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name5-(1-hydroxy-2-methylpropan-2-yl)-2,4-dimethoxybenzoic acid
SMILESCOc1cc(OC)c(C(C)(C)CO)cc1C(=O)O
InChIInChI=1S/C13H18O5/c1-13(2,7-14)9-5-8(12(15)16)10(17-3)6-11(9)18-4/h5-6,14H,7H2,1-4H3,(H,15,16)
InChIKeyIYVWGCUNVDSRMX-UHFFFAOYSA-N
XLogP1.67
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzoic acid
CID 117353068
5-tert-butyl-2-hydroxy-4-methoxybenzoic acid
CID 151019473
1-(5-tert-butyl-2,4-dimethoxyphenyl)ethanone
CID 23035413
5-(fluoromethyl)-2,4-dimethoxybenzoic acid
CID 84680158
2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)-2-methylpropan-1-ol
CID 117442386
2-(6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 117321978
5-chlorosulfonyl-2,4-dimethoxybenzoic acid
CID 16771362
2-(2-methoxy-4-methyl-5-methylsulfanylphenyl)-2-methylpropan-1-ol
CID 117353825
2-(5-ethoxy-2-methoxy-4-methylphenyl)-2-methylpropan-1-ol
CID 117349596
2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]-2-methylpropan-1-ol
CID 117445820
4-bromo-2-(1-hydroxy-2-methylpropan-2-yl)-5-methoxyphenol
CID 117439695
2-(1-hydroxy-2-methylpropan-2-yl)-4,5-dimethoxybenzaldehyde
CID 117349264

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxy-2-methylpropan-2-yl)-2,4-dimethoxybenzoic acid?
The IUPAC name of 5-(1-hydroxy-2-methylpropan-2-yl)-2,4-dimethoxybenzoic acid (CID 117388809) is 5-(1-hydroxy-2-methylpropan-2-yl)-2,4-dimethoxybenzoic acid.
What is the SMILES notation for 5-(1-hydroxy-2-methylpropan-2-yl)-2,4-dimethoxybenzoic acid?
The canonical SMILES for 5-(1-hydroxy-2-methylpropan-2-yl)-2,4-dimethoxybenzoic acid is COc1cc(OC)c(C(C)(C)CO)cc1C(=O)O.
What is the InChIKey of 5-(1-hydroxy-2-methylpropan-2-yl)-2,4-dimethoxybenzoic acid?
The InChIKey is IYVWGCUNVDSRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-13(2,7-14)9-5-8(12(15)16)10(17-3)6-11(9)18-4/h5-6,14H,7H2,1-4H3,(H,15,16).
What are the key properties of 5-(1-hydroxy-2-methylpropan-2-yl)-2,4-dimethoxybenzoic acid?
5-(1-hydroxy-2-methylpropan-2-yl)-2,4-dimethoxybenzoic acid has a molecular weight of 254.28 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxy-2-methylpropan-2-yl)-2,4-dimethoxybenzoic acid is sourced from PubChem (CID 117388809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).