3-(1-methoxyethyl)-4-(2-methylphenyl)benzoic acid

C17H18O3 — CID 58066348

IUPAC3-(1-methoxyethyl)-4-(2-methylphenyl)benzoic acid
SMILESCOC(C)c1cc(C(=O)O)ccc1-c1ccccc1C
InChIInChI=1S/C17H18O3/c1-11-6-4-5-7-14(11)15-9-8-13(17(18)19)10-16(15)12(2)20-3/h4-10,12H,1-3H3,(H,18,19)
InChIKeyGHULLUACFVWUPF-UHFFFAOYSA-N
MW270.33 g/mol
LogP4.07
Rot. Bonds4

About 3-(1-methoxyethyl)-4-(2-methylphenyl)benzoic acid

3-(1-methoxyethyl)-4-(2-methylphenyl)benzoic acid (PubChem CID 58066348) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-(1-methoxyethyl)-4-(2-methylphenyl)benzoic acid.

Molecular Properties

Compound Name3-(1-methoxyethyl)-4-(2-methylphenyl)benzoic acid
PubChem CID58066348
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name3-(1-methoxyethyl)-4-(2-methylphenyl)benzoic acid
SMILESCOC(C)c1cc(C(=O)O)ccc1-c1ccccc1C
InChIInChI=1S/C17H18O3/c1-11-6-4-5-7-14(11)15-9-8-13(17(18)19)10-16(15)12(2)20-3/h4-10,12H,1-3H3,(H,18,19)
InChIKeyGHULLUACFVWUPF-UHFFFAOYSA-N
XLogP4.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxyethyl)-4-(2-methylphenyl)benzoic acid?
The IUPAC name of 3-(1-methoxyethyl)-4-(2-methylphenyl)benzoic acid (CID 58066348) is 3-(1-methoxyethyl)-4-(2-methylphenyl)benzoic acid.
What is the SMILES notation for 3-(1-methoxyethyl)-4-(2-methylphenyl)benzoic acid?
The canonical SMILES for 3-(1-methoxyethyl)-4-(2-methylphenyl)benzoic acid is COC(C)c1cc(C(=O)O)ccc1-c1ccccc1C.
What is the InChIKey of 3-(1-methoxyethyl)-4-(2-methylphenyl)benzoic acid?
The InChIKey is GHULLUACFVWUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-11-6-4-5-7-14(11)15-9-8-13(17(18)19)10-16(15)12(2)20-3/h4-10,12H,1-3H3,(H,18,19).
What are the key properties of 3-(1-methoxyethyl)-4-(2-methylphenyl)benzoic acid?
3-(1-methoxyethyl)-4-(2-methylphenyl)benzoic acid has a molecular weight of 270.33 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxyethyl)-4-(2-methylphenyl)benzoic acid is sourced from PubChem (CID 58066348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).