1-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)cyclobutane-1-carboxylic acid

C16H22O4 — CID 117446135

IUPAC1-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1cc(C(C)(C)C)c(O)cc1C1(C(=O)O)CCC1
InChIInChI=1S/C16H22O4/c1-15(2,3)10-9-13(20-4)11(8-12(10)17)16(14(18)19)6-5-7-16/h8-9,17H,5-7H2,1-4H3,(H,18,19)
InChIKeyLLBNKHDEQPWSRR-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.20
Rot. Bonds3

About 1-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)cyclobutane-1-carboxylic acid

1-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117446135) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)cyclobutane-1-carboxylic acid
PubChem CID117446135
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name1-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1cc(C(C)(C)C)c(O)cc1C1(C(=O)O)CCC1
InChIInChI=1S/C16H22O4/c1-15(2,3)10-9-13(20-4)11(8-12(10)17)16(14(18)19)6-5-7-16/h8-9,17H,5-7H2,1-4H3,(H,18,19)
InChIKeyLLBNKHDEQPWSRR-UHFFFAOYSA-N
XLogP3.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butyl-5-hydroxy-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117410599
1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383425
1-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117477560
5-(1-aminocyclobutyl)-2-tert-butyl-4-methoxyphenol
CID 117377061
1-(5-hydroxy-2,4-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117348579
5-(1-aminocyclopropyl)-2-tert-butyl-4-methoxyphenol
CID 117342981
1-(5-chloro-2-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117394985
1-(2-chloro-5-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 105425975
1-(5-tert-butyl-2-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 82296346
1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117461580
1-(3-hydroxy-4,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383430
1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)cyclobutane-1-carboxylic acid
CID 117490712

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)cyclobutane-1-carboxylic acid (CID 117446135) is 1-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)cyclobutane-1-carboxylic acid is COc1cc(C(C)(C)C)c(O)cc1C1(C(=O)O)CCC1.
What is the InChIKey of 1-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is LLBNKHDEQPWSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-15(2,3)10-9-13(20-4)11(8-12(10)17)16(14(18)19)6-5-7-16/h8-9,17H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 1-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)cyclobutane-1-carboxylic acid?
1-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117446135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).