3-[2-(2-tert-butylphenoxy)ethoxy]benzoic acid

C19H22O4 — CID 20992972

IUPAC3-[2-(2-tert-butylphenoxy)ethoxy]benzoic acid
SMILESCC(C)(C)c1ccccc1OCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C19H22O4/c1-19(2,3)16-9-4-5-10-17(16)23-12-11-22-15-8-6-7-14(13-15)18(20)21/h4-10,13H,11-12H2,1-3H3,(H,20,21)
InChIKeyRTVDMKVNBRSBQH-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.14
Rot. Bonds6

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

3-[2-(2-tert-butylphenoxy)ethoxy]benzoic acid (PubChem CID 20992972) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-[2-(2-tert-butylphenoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-tert-butylphenoxy)ethoxy]benzoic acid
PubChem CID20992972
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name3-[2-(2-tert-butylphenoxy)ethoxy]benzoic acid
SMILESCC(C)(C)c1ccccc1OCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C19H22O4/c1-19(2,3)16-9-4-5-10-17(16)23-12-11-22-15-8-6-7-14(13-15)18(20)21/h4-10,13H,11-12H2,1-3H3,(H,20,21)
InChIKeyRTVDMKVNBRSBQH-UHFFFAOYSA-N
XLogP4.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.14
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

N-[2-(2-tert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
CID 54800772
3-[[2-(2-tert-butylphenoxy)ethylamino]methyl]benzoic acid
CID 122031266
N-[2-(2-tert-butylphenoxy)ethyl]-4-(2-phenoxyethoxy)aniline
CID 54799862
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-[2-(4-bromo-2-ethoxyphenoxy)ethoxy]benzoic acid
CID 20992717
N-[2-(2-tert-butylphenoxy)ethyl]-3-(2-ethoxyethoxy)aniline
CID 54802101
2-(2-tert-butylphenoxy)ethylcarbamic acid
CID 118869764
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
3-[2-(2,3,6-trimethylphenoxy)ethoxy]benzoic acid
CID 20991592
3-[2-(3-bromo-4-fluorophenoxy)ethoxy]benzoic acid
CID 83231309
3-[2-(1-methoxyethoxy)ethoxy]benzoic acid
CID 18784841
3-[2-(4-methoxyanilino)ethoxy]benzoic acid
CID 103234904

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-tert-butylphenoxy)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(2-tert-butylphenoxy)ethoxy]benzoic acid (CID 20992972) is 3-[2-(2-tert-butylphenoxy)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(2-tert-butylphenoxy)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(2-tert-butylphenoxy)ethoxy]benzoic acid is CC(C)(C)c1ccccc1OCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(2-tert-butylphenoxy)ethoxy]benzoic acid?
The InChIKey is RTVDMKVNBRSBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-19(2,3)16-9-4-5-10-17(16)23-12-11-22-15-8-6-7-14(13-15)18(20)21/h4-10,13H,11-12H2,1-3H3,(H,20,21).
What are the key properties of 3-[2-(2-tert-butylphenoxy)ethoxy]benzoic acid?
3-[2-(2-tert-butylphenoxy)ethoxy]benzoic acid has a molecular weight of 314.38 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-tert-butylphenoxy)ethoxy]benzoic acid is sourced from PubChem (CID 20992972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).