3-(3,5-ditert-butyl-2-ethoxyphenyl)propanoic acid

C19H30O3 — CID 21199705

IUPAC3-(3,5-ditert-butyl-2-ethoxyphenyl)propanoic acid
SMILESCCOc1c(CCC(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C19H30O3/c1-8-22-17-13(9-10-16(20)21)11-14(18(2,3)4)12-15(17)19(5,6)7/h11-12H,8-10H2,1-7H3,(H,20,21)
InChIKeyLWXTXJYHDTWHGY-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.70
Rot. Bonds5

About 3-(3,5-ditert-butyl-2-ethoxyphenyl)propanoic acid

3-(3,5-ditert-butyl-2-ethoxyphenyl)propanoic acid (PubChem CID 21199705) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-2-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-2-ethoxyphenyl)propanoic acid
PubChem CID21199705
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name3-(3,5-ditert-butyl-2-ethoxyphenyl)propanoic acid
SMILESCCOc1c(CCC(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C19H30O3/c1-8-22-17-13(9-10-16(20)21)11-14(18(2,3)4)12-15(17)19(5,6)7/h11-12H,8-10H2,1-7H3,(H,20,21)
InChIKeyLWXTXJYHDTWHGY-UHFFFAOYSA-N
XLogP4.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3,5-ditert-butyl-2-ethoxyphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Gemfibrozil
CID 3463
4-(Octyloxy)benzoic acid
CID 17231
Ono-4057
CID 6438358
2,4-Di-tert-butylphenyl 3',5'-di-tert-butyl-4'-hydroxybenzoate
CID 77897
Palmityl 3,5-di-tert-butyl-4-hydroxybenzoate
CID 94623
myrsinoic acid B
CID 10383781
Butanoic acid, 2-(2,4-bis(1,1-dimethylpropyl)phenoxy)-
CID 625983
2-[[2-(Acetyloxy)-3-(1,1-dimethylethyl)-5-methylphenyl]methyl]-6-(1,1-dimethylethyl)-4-methylphenol
CID 18539736
4-(Dodecyloxy)benzoic acid
CID 75330
Acetic acid, (p-butoxyphenyl)-
CID 78304
Furofenac
CID 42091
3-(4-Propoxyphenyl)propanoic acid
CID 2255935

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-2-ethoxyphenyl)propanoic acid?
The IUPAC name of 3-(3,5-ditert-butyl-2-ethoxyphenyl)propanoic acid (CID 21199705) is 3-(3,5-ditert-butyl-2-ethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(3,5-ditert-butyl-2-ethoxyphenyl)propanoic acid?
The canonical SMILES for 3-(3,5-ditert-butyl-2-ethoxyphenyl)propanoic acid is CCOc1c(CCC(=O)O)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 3-(3,5-ditert-butyl-2-ethoxyphenyl)propanoic acid?
The InChIKey is LWXTXJYHDTWHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-8-22-17-13(9-10-16(20)21)11-14(18(2,3)4)12-15(17)19(5,6)7/h11-12H,8-10H2,1-7H3,(H,20,21).
What are the key properties of 3-(3,5-ditert-butyl-2-ethoxyphenyl)propanoic acid?
3-(3,5-ditert-butyl-2-ethoxyphenyl)propanoic acid has a molecular weight of 306.45 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-2-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 21199705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).