3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-3-cyclopropylpropanoic acid

C17H24O4 — CID 117472174

IUPAC3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-3-cyclopropylpropanoic acid
SMILESCOc1cc(C(CC(=O)O)C2CC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H24O4/c1-17(2,3)14-8-11(21-4)7-13(16(14)20)12(9-15(18)19)10-5-6-10/h7-8,10,12,20H,5-6,9H2,1-4H3,(H,18,19)
InChIKeyBFPQSIJBWAERQI-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.67
Rot. Bonds5

About 3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-3-cyclopropylpropanoic acid

3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-3-cyclopropylpropanoic acid (PubChem CID 117472174) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-3-cyclopropylpropanoic acid
PubChem CID117472174
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-3-cyclopropylpropanoic acid
SMILESCOc1cc(C(CC(=O)O)C2CC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H24O4/c1-17(2,3)14-8-11(21-4)7-13(16(14)20)12(9-15(18)19)10-5-6-10/h7-8,10,12,20H,5-6,9H2,1-4H3,(H,18,19)
InChIKeyBFPQSIJBWAERQI-UHFFFAOYSA-N
XLogP3.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-tert-butyl-5-methoxy-2-methylphenyl)-3-cyclopropylpropanoic acid
CID 117469295
3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-3-cyclopropylpropanoic acid
CID 117484375
4-amino-4-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117451567
3-(5-chloro-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117429787
3-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)propanoic acid
CID 117393615
3-cyclopropyl-3-(2-hydroxy-4,5-dimethoxyphenyl)propanoic acid
CID 117419605
3-cyclopropyl-3-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]propanoic acid
CID 117495334
3-cyclopropyl-3-[4-hydroxy-3-methoxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117489469
3-(5-cyano-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117406906
5-(2-carboxy-1-cyclopropylethyl)-2,4-dimethoxybenzoic acid
CID 117474720
3-cyclopropyl-3-(3-fluoro-5-methoxyphenyl)propanoic acid
CID 117348798
2-(2-amino-1-hydroxyethyl)-6-tert-butyl-4-methoxyphenol
CID 117351397

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-3-cyclopropylpropanoic acid?
The IUPAC name of 3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-3-cyclopropylpropanoic acid (CID 117472174) is 3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-3-cyclopropylpropanoic acid is COc1cc(C(CC(=O)O)C2CC2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-3-cyclopropylpropanoic acid?
The InChIKey is BFPQSIJBWAERQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-17(2,3)14-8-11(21-4)7-13(16(14)20)12(9-15(18)19)10-5-6-10/h7-8,10,12,20H,5-6,9H2,1-4H3,(H,18,19).
What are the key properties of 3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-3-cyclopropylpropanoic acid?
3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-3-cyclopropylpropanoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-3-cyclopropylpropanoic acid is sourced from PubChem (CID 117472174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).