3-(1-methoxy-2-methylpropoxy)-4-methylbenzoic acid

C13H18O4 — CID 174180041

IUPAC3-(1-methoxy-2-methylpropoxy)-4-methylbenzoic acid
SMILESCOC(Oc1cc(C(=O)O)ccc1C)C(C)C
InChIInChI=1S/C13H18O4/c1-8(2)13(16-4)17-11-7-10(12(14)15)6-5-9(11)3/h5-8,13H,1-4H3,(H,14,15)
InChIKeyNIQAKPDUYOGOBE-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.70
Rot. Bonds5

About 3-(1-methoxy-2-methylpropoxy)-4-methylbenzoic acid

3-(1-methoxy-2-methylpropoxy)-4-methylbenzoic acid (PubChem CID 174180041) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-(1-methoxy-2-methylpropoxy)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(1-methoxy-2-methylpropoxy)-4-methylbenzoic acid
PubChem CID174180041
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-(1-methoxy-2-methylpropoxy)-4-methylbenzoic acid
SMILESCOC(Oc1cc(C(=O)O)ccc1C)C(C)C
InChIInChI=1S/C13H18O4/c1-8(2)13(16-4)17-11-7-10(12(14)15)6-5-9(11)3/h5-8,13H,1-4H3,(H,14,15)
InChIKeyNIQAKPDUYOGOBE-UHFFFAOYSA-N
XLogP2.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methyl-3-propan-2-yloxybenzoate
CID 23157412
3-(3-amino-2-methyl-3-oxopropoxy)-4-methylbenzoic acid
CID 61379968
3-(2,2-dimethylpropanoyloxy)-4-methylbenzoic acid
CID 174180006
4-methyl-3-prop-2-enoxybenzoic acid
CID 23510414
4-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid
CID 174180010
3-(cyanomethoxy)-4-methylbenzoic acid
CID 60702565
4-methyl-3-(1-propan-2-ylcyclopentyl)oxybenzoic acid
CID 174180027
4-methyl-3-propan-2-ylbenzoic acid
CID 23530580
3-methoxy-4-propan-2-ylbenzoic acid
CID 20750185
3-(1-hydroxyethyl)-4-methylbenzoic acid
CID 83387982
3-[2-(methoxycarbonylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60702407
3-(4-chloro-2,6-dimethylphenoxy)-4-methylbenzoic acid
CID 105405731

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxy-2-methylpropoxy)-4-methylbenzoic acid?
The IUPAC name of 3-(1-methoxy-2-methylpropoxy)-4-methylbenzoic acid (CID 174180041) is 3-(1-methoxy-2-methylpropoxy)-4-methylbenzoic acid.
What is the SMILES notation for 3-(1-methoxy-2-methylpropoxy)-4-methylbenzoic acid?
The canonical SMILES for 3-(1-methoxy-2-methylpropoxy)-4-methylbenzoic acid is COC(Oc1cc(C(=O)O)ccc1C)C(C)C.
What is the InChIKey of 3-(1-methoxy-2-methylpropoxy)-4-methylbenzoic acid?
The InChIKey is NIQAKPDUYOGOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-8(2)13(16-4)17-11-7-10(12(14)15)6-5-9(11)3/h5-8,13H,1-4H3,(H,14,15).
What are the key properties of 3-(1-methoxy-2-methylpropoxy)-4-methylbenzoic acid?
3-(1-methoxy-2-methylpropoxy)-4-methylbenzoic acid has a molecular weight of 238.28 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxy-2-methylpropoxy)-4-methylbenzoic acid is sourced from PubChem (CID 174180041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).