3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]benzoic acid

C17H18O4 — CID 23134397

IUPAC3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]benzoic acid
SMILESCc1cc(-c2cccc(C(=O)O)c2)cc(C)c1OCCO
InChIInChI=1S/C17H18O4/c1-11-8-15(9-12(2)16(11)21-7-6-18)13-4-3-5-14(10-13)17(19)20/h3-5,8-10,18H,6-7H2,1-2H3,(H,19,20)
InChIKeyBEYQLVXDMRBKPX-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.04
Rot. Bonds5

About 3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]benzoic acid

3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]benzoic acid (PubChem CID 23134397) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]benzoic acid
PubChem CID23134397
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]benzoic acid
SMILESCc1cc(-c2cccc(C(=O)O)c2)cc(C)c1OCCO
InChIInChI=1S/C17H18O4/c1-11-8-15(9-12(2)16(11)21-7-6-18)13-4-3-5-14(10-13)17(19)20/h3-5,8-10,18H,6-7H2,1-2H3,(H,19,20)
InChIKeyBEYQLVXDMRBKPX-UHFFFAOYSA-N
XLogP3.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]benzoic acid?
The IUPAC name of 3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]benzoic acid (CID 23134397) is 3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]benzoic acid.
What is the SMILES notation for 3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]benzoic acid?
The canonical SMILES for 3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]benzoic acid is Cc1cc(-c2cccc(C(=O)O)c2)cc(C)c1OCCO.
What is the InChIKey of 3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]benzoic acid?
The InChIKey is BEYQLVXDMRBKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-11-8-15(9-12(2)16(11)21-7-6-18)13-4-3-5-14(10-13)17(19)20/h3-5,8-10,18H,6-7H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]benzoic acid?
3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]benzoic acid has a molecular weight of 286.33 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]benzoic acid is sourced from PubChem (CID 23134397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).