3-[2-(2-tert-butylphenyl)ethyl]-2-ethoxybenzoic acid

C21H26O3 — CID 151402321

IUPAC3-[2-(2-tert-butylphenyl)ethyl]-2-ethoxybenzoic acid
SMILESCCOc1c(CCc2ccccc2C(C)(C)C)cccc1C(=O)O
InChIInChI=1S/C21H26O3/c1-5-24-19-16(10-8-11-17(19)20(22)23)14-13-15-9-6-7-12-18(15)21(2,3)4/h6-12H,5,13-14H2,1-4H3,(H,22,23)
InChIKeyOWTJGGXGXSEJAY-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.87
Rot. Bonds6

About 3-[2-(2-tert-butylphenyl)ethyl]-2-ethoxybenzoic acid

3-[2-(2-tert-butylphenyl)ethyl]-2-ethoxybenzoic acid (PubChem CID 151402321) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-[2-(2-tert-butylphenyl)ethyl]-2-ethoxybenzoic acid.

Molecular Properties

Compound Name3-[2-(2-tert-butylphenyl)ethyl]-2-ethoxybenzoic acid
PubChem CID151402321
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name3-[2-(2-tert-butylphenyl)ethyl]-2-ethoxybenzoic acid
SMILESCCOc1c(CCc2ccccc2C(C)(C)C)cccc1C(=O)O
InChIInChI=1S/C21H26O3/c1-5-24-19-16(10-8-11-17(19)20(22)23)14-13-15-9-6-7-12-18(15)21(2,3)4/h6-12H,5,13-14H2,1-4H3,(H,22,23)
InChIKeyOWTJGGXGXSEJAY-UHFFFAOYSA-N
XLogP4.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-tert-butylphenyl)ethyl]-2-ethoxybenzoic acid?
The IUPAC name of 3-[2-(2-tert-butylphenyl)ethyl]-2-ethoxybenzoic acid (CID 151402321) is 3-[2-(2-tert-butylphenyl)ethyl]-2-ethoxybenzoic acid.
What is the SMILES notation for 3-[2-(2-tert-butylphenyl)ethyl]-2-ethoxybenzoic acid?
The canonical SMILES for 3-[2-(2-tert-butylphenyl)ethyl]-2-ethoxybenzoic acid is CCOc1c(CCc2ccccc2C(C)(C)C)cccc1C(=O)O.
What is the InChIKey of 3-[2-(2-tert-butylphenyl)ethyl]-2-ethoxybenzoic acid?
The InChIKey is OWTJGGXGXSEJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-5-24-19-16(10-8-11-17(19)20(22)23)14-13-15-9-6-7-12-18(15)21(2,3)4/h6-12H,5,13-14H2,1-4H3,(H,22,23).
What are the key properties of 3-[2-(2-tert-butylphenyl)ethyl]-2-ethoxybenzoic acid?
3-[2-(2-tert-butylphenyl)ethyl]-2-ethoxybenzoic acid has a molecular weight of 326.44 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-tert-butylphenyl)ethyl]-2-ethoxybenzoic acid is sourced from PubChem (CID 151402321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).