2-(3-hydroxy-3-methylbutoxy)-3-methoxybenzoic acid

C13H18O5 — CID 79359631

IUPAC2-(3-hydroxy-3-methylbutoxy)-3-methoxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1OCCC(C)(C)O
InChIInChI=1S/C13H18O5/c1-13(2,16)7-8-18-11-9(12(14)15)5-4-6-10(11)17-3/h4-6,16H,7-8H2,1-3H3,(H,14,15)
InChIKeyJTZIQKJMODWXGS-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.93
Rot. Bonds6

About 2-(3-hydroxy-3-methylbutoxy)-3-methoxybenzoic acid

2-(3-hydroxy-3-methylbutoxy)-3-methoxybenzoic acid (PubChem CID 79359631) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-(3-hydroxy-3-methylbutoxy)-3-methoxybenzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-3-methylbutoxy)-3-methoxybenzoic acid
PubChem CID79359631
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2-(3-hydroxy-3-methylbutoxy)-3-methoxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1OCCC(C)(C)O
InChIInChI=1S/C13H18O5/c1-13(2,16)7-8-18-11-9(12(14)15)5-4-6-10(11)17-3/h4-6,16H,7-8H2,1-3H3,(H,14,15)
InChIKeyJTZIQKJMODWXGS-UHFFFAOYSA-N
XLogP1.93
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190588
2-(3,3-dimethylbutoxy)-3-ethoxybenzoic acid
CID 61481125
3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 20991667
2-[2-(4-chlorophenoxy)ethoxy]-3-methoxybenzoic acid
CID 22680011
3-methoxy-2-[2-(2-phenylphenoxy)ethoxy]benzoic acid
CID 22687712
3-methoxy-2-(2-propylsulfonylethoxy)benzoic acid
CID 106721769
3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61483895
3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid
CID 61379741
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
2-(3-methoxy-3-methylbutoxy)-3-methylbenzoic acid
CID 103032563
3-ethoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid
CID 115942755
3-butoxy-2-methoxybenzoic acid
CID 82161610

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3-methylbutoxy)-3-methoxybenzoic acid?
The IUPAC name of 2-(3-hydroxy-3-methylbutoxy)-3-methoxybenzoic acid (CID 79359631) is 2-(3-hydroxy-3-methylbutoxy)-3-methoxybenzoic acid.
What is the SMILES notation for 2-(3-hydroxy-3-methylbutoxy)-3-methoxybenzoic acid?
The canonical SMILES for 2-(3-hydroxy-3-methylbutoxy)-3-methoxybenzoic acid is COc1cccc(C(=O)O)c1OCCC(C)(C)O.
What is the InChIKey of 2-(3-hydroxy-3-methylbutoxy)-3-methoxybenzoic acid?
The InChIKey is JTZIQKJMODWXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-13(2,16)7-8-18-11-9(12(14)15)5-4-6-10(11)17-3/h4-6,16H,7-8H2,1-3H3,(H,14,15).
What are the key properties of 2-(3-hydroxy-3-methylbutoxy)-3-methoxybenzoic acid?
2-(3-hydroxy-3-methylbutoxy)-3-methoxybenzoic acid has a molecular weight of 254.28 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-methylbutoxy)-3-methoxybenzoic acid is sourced from PubChem (CID 79359631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).