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

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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).