3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid

C18H20O4 — CID 82165928

IUPAC3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid
SMILESCc1cc(C)cc(OCCOc2cc(C(=O)O)ccc2C)c1
InChIInChI=1S/C18H20O4/c1-12-8-13(2)10-16(9-12)21-6-7-22-17-11-15(18(19)20)5-4-14(17)3/h4-5,8-11H,6-7H2,1-3H3,(H,19,20)
InChIKeyOQALCYUNATZHDF-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.77
Rot. Bonds6

About 3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid

3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid (PubChem CID 82165928) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid
PubChem CID82165928
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid
SMILESCc1cc(C)cc(OCCOc2cc(C(=O)O)ccc2C)c1
InChIInChI=1S/C18H20O4/c1-12-8-13(2)10-16(9-12)21-6-7-22-17-11-15(18(19)20)5-4-14(17)3/h4-5,8-11H,6-7H2,1-3H3,(H,19,20)
InChIKeyOQALCYUNATZHDF-UHFFFAOYSA-N
XLogP3.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22681502
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61492538
4-methyl-3-(3-methylbut-3-enoxy)benzoic acid
CID 114471315
3-[3-(dimethylamino)-3-oxopropoxy]-4-methylbenzoic acid
CID 61379990
3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid
CID 103177358
3-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylbenzoic acid
CID 41177576
3-(cyanomethoxy)-4-methylbenzoic acid
CID 60702565
4-methyl-3-prop-2-enoxybenzoic acid
CID 23510414
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid
CID 82165926
3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60698832

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid?
The IUPAC name of 3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid (CID 82165928) is 3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid.
What is the SMILES notation for 3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid?
The canonical SMILES for 3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid is Cc1cc(C)cc(OCCOc2cc(C(=O)O)ccc2C)c1.
What is the InChIKey of 3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid?
The InChIKey is OQALCYUNATZHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-12-8-13(2)10-16(9-12)21-6-7-22-17-11-15(18(19)20)5-4-14(17)3/h4-5,8-11H,6-7H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid?
3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid has a molecular weight of 300.35 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid is sourced from PubChem (CID 82165928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).