4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxybenzoic acid

C21H26O5 — CID 22680515

IUPAC4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)ccc1OCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H26O5/c1-5-24-19-14-15(20(22)23)6-11-18(19)26-13-12-25-17-9-7-16(8-10-17)21(2,3)4/h6-11,14H,5,12-13H2,1-4H3,(H,22,23)
InChIKeyHBAVVEYTYUZABB-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.54
Rot. Bonds8

About 4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxybenzoic acid

4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxybenzoic acid (PubChem CID 22680515) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is 4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxybenzoic acid.

Molecular Properties

Compound Name4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxybenzoic acid
PubChem CID22680515
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)ccc1OCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H26O5/c1-5-24-19-14-15(20(22)23)6-11-18(19)26-13-12-25-17-9-7-16(8-10-17)21(2,3)4/h6-11,14H,5,12-13H2,1-4H3,(H,22,23)
InChIKeyHBAVVEYTYUZABB-UHFFFAOYSA-N
XLogP4.54
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid
CID 22683537
3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]benzoic acid
CID 20991840
4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-ethoxybenzoic acid
CID 20988478
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid
CID 20986005
3-[2-(4-bromo-2-ethoxyphenoxy)ethoxy]benzoic acid
CID 20992717
3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid
CID 20988525
4-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzoic acid
CID 22683971
3,4-di(tridecoxy)benzoic acid
CID 66940296
N,3-diethoxy-4-(2-phenoxyethoxy)benzamide
CID 30689941
4-tert-butyl-N'-[4-(2-ethoxyethoxy)benzoyl]benzohydrazide
CID 17112795
1-(3,4-diethoxyphenyl)-2,2-dimethylpropan-1-one
CID 43337638

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxybenzoic acid?
The IUPAC name of 4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxybenzoic acid (CID 22680515) is 4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxybenzoic acid.
What is the SMILES notation for 4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxybenzoic acid?
The canonical SMILES for 4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxybenzoic acid is CCOc1cc(C(=O)O)ccc1OCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxybenzoic acid?
The InChIKey is HBAVVEYTYUZABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c1-5-24-19-14-15(20(22)23)6-11-18(19)26-13-12-25-17-9-7-16(8-10-17)21(2,3)4/h6-11,14H,5,12-13H2,1-4H3,(H,22,23).
What are the key properties of 4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxybenzoic acid?
4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxybenzoic acid has a molecular weight of 358.43 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxybenzoic acid is sourced from PubChem (CID 22680515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).