4-(2-tert-butyl-4-ethylphenoxy)-3-methylbut-2-enoic acid

C17H24O3 — CID 77005489

IUPAC4-(2-tert-butyl-4-ethylphenoxy)-3-methylbut-2-enoic acid
SMILESCCc1ccc(OCC(C)=CC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C17H24O3/c1-6-13-7-8-15(14(10-13)17(3,4)5)20-11-12(2)9-16(18)19/h7-10H,6,11H2,1-5H3,(H,18,19)
InChIKeyOTESGCJKPNJUQM-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.96
Rot. Bonds5

About 4-(2-tert-butyl-4-ethylphenoxy)-3-methylbut-2-enoic acid

4-(2-tert-butyl-4-ethylphenoxy)-3-methylbut-2-enoic acid (PubChem CID 77005489) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-(2-tert-butyl-4-ethylphenoxy)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2-tert-butyl-4-ethylphenoxy)-3-methylbut-2-enoic acid
PubChem CID77005489
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name4-(2-tert-butyl-4-ethylphenoxy)-3-methylbut-2-enoic acid
SMILESCCc1ccc(OCC(C)=CC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C17H24O3/c1-6-13-7-8-15(14(10-13)17(3,4)5)20-11-12(2)9-16(18)19/h7-10H,6,11H2,1-5H3,(H,18,19)
InChIKeyOTESGCJKPNJUQM-UHFFFAOYSA-N
XLogP3.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-tert-butyl-4-ethylphenoxy)acetate
CID 28905814
3-[[2-(2-tert-butyl-4-ethylphenoxy)acetyl]amino]propanoic acid
CID 9157815
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
5-[(2-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid
CID 7138841
(E)-4-(2-ethylphenoxy)-3-methylbut-2-enoic acid
CID 63775762
(2-tert-butyl-4-ethylphenoxy)methyl-trifluoroboranuide
CID 63701534
3-(2-tert-butyl-4-ethylphenoxy)-2-methyl-2-(methylamino)propan-1-ol
CID 64804713
2-tert-butyl-1-(4-chlorobut-2-enoxy)-4-ethylbenzene
CID 77051207
2-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]benzaldehyde
CID 20988456
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
(Z)-3-methyl-4-[4-(trifluoromethoxy)phenoxy]but-2-enoic acid
CID 113497364
2-(4-bromo-2-tert-butylphenoxy)-N-(4-ethylphenyl)acetamide
CID 19171967

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butyl-4-ethylphenoxy)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(2-tert-butyl-4-ethylphenoxy)-3-methylbut-2-enoic acid (CID 77005489) is 4-(2-tert-butyl-4-ethylphenoxy)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(2-tert-butyl-4-ethylphenoxy)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(2-tert-butyl-4-ethylphenoxy)-3-methylbut-2-enoic acid is CCc1ccc(OCC(C)=CC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 4-(2-tert-butyl-4-ethylphenoxy)-3-methylbut-2-enoic acid?
The InChIKey is OTESGCJKPNJUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-6-13-7-8-15(14(10-13)17(3,4)5)20-11-12(2)9-16(18)19/h7-10H,6,11H2,1-5H3,(H,18,19).
What are the key properties of 4-(2-tert-butyl-4-ethylphenoxy)-3-methylbut-2-enoic acid?
4-(2-tert-butyl-4-ethylphenoxy)-3-methylbut-2-enoic acid has a molecular weight of 276.38 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butyl-4-ethylphenoxy)-3-methylbut-2-enoic acid is sourced from PubChem (CID 77005489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).