2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]benzoic acid

C23H30O4 — CID 22681637

IUPAC2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]benzoic acid
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCOc2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H30O4/c1-22(2,3)16-23(4,5)17-10-12-18(13-11-17)26-14-15-27-20-9-7-6-8-19(20)21(24)25/h6-13H,14-16H2,1-5H3,(H,24,25)
InChIKeyWPCINHKJJJFVRC-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.56
Rot. Bonds8

About 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]benzoic acid

2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]benzoic acid (PubChem CID 22681637) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]benzoic acid
PubChem CID22681637
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]benzoic acid
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCOc2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H30O4/c1-22(2,3)16-23(4,5)17-10-12-18(13-11-17)26-14-15-27-20-9-7-6-8-19(20)21(24)25/h6-13H,14-16H2,1-5H3,(H,24,25)
InChIKeyWPCINHKJJJFVRC-UHFFFAOYSA-N
XLogP5.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.56
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

2-[2-(4-ethoxyphenoxy)ethoxy]benzoic acid
CID 20992517
3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 16778263
2-(4-phenoxybutoxy)benzoic acid
CID 67413317
2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 101340597
1-(2-phenylmethoxyethoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 58676284
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-(2-propanoyloxyethoxy)benzoic acid
CID 141005328
2-[2-(3-methoxyphenoxy)ethoxy]benzoic acid
CID 20990666
ethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate
CID 144516438
1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 139243319
1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one
CID 43411675

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]benzoic acid (CID 22681637) is 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]benzoic acid is CC(C)(C)CC(C)(C)c1ccc(OCCOc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]benzoic acid?
The InChIKey is WPCINHKJJJFVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4/c1-22(2,3)16-23(4,5)17-10-12-18(13-11-17)26-14-15-27-20-9-7-6-8-19(20)21(24)25/h6-13H,14-16H2,1-5H3,(H,24,25).
What are the key properties of 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]benzoic acid?
2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]benzoic acid has a molecular weight of 370.49 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]benzoic acid is sourced from PubChem (CID 22681637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).