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

C16H22O3 — CID 117410599

IUPAC1-(4-tert-butyl-5-hydroxy-2-methylphenyl)cyclobutane-1-carboxylic acid
SMILESCc1cc(C(C)(C)C)c(O)cc1C1(C(=O)O)CCC1
InChIInChI=1S/C16H22O3/c1-10-8-12(15(2,3)4)13(17)9-11(10)16(14(18)19)6-5-7-16/h8-9,17H,5-7H2,1-4H3,(H,18,19)
InChIKeyKPDKGLGATAXROD-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.50
Rot. Bonds2

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

1-(4-tert-butyl-5-hydroxy-2-methylphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117410599) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-(4-tert-butyl-5-hydroxy-2-methylphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-tert-butyl-5-hydroxy-2-methylphenyl)cyclobutane-1-carboxylic acid
PubChem CID117410599
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name1-(4-tert-butyl-5-hydroxy-2-methylphenyl)cyclobutane-1-carboxylic acid
SMILESCc1cc(C(C)(C)C)c(O)cc1C1(C(=O)O)CCC1
InChIInChI=1S/C16H22O3/c1-10-8-12(15(2,3)4)13(17)9-11(10)16(14(18)19)6-5-7-16/h8-9,17H,5-7H2,1-4H3,(H,18,19)
InChIKeyKPDKGLGATAXROD-UHFFFAOYSA-N
XLogP3.50
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117446135
1-(5-fluoro-4-hydroxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 84799147
1-(2,5-dihydroxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 117378800
2-tert-butyl-5-(1-isocyanatocyclopentyl)-4-methylphenol
CID 117436304
1-(2,5-dimethylphenyl)cyclobutane-1-carboxylic acid
CID 82609045
1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid
CID 117388740
1-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)cyclohexane-1-carboxylic acid
CID 117497679
1-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
CID 117420301
1-(2,3,5-trimethylphenyl)cyclobutane-1-carboxylic acid
CID 117311256
1-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117489786
1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)cyclopropane-1-carboxylic acid
CID 117340569
1-(5-bromo-4-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117481809

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-5-hydroxy-2-methylphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(4-tert-butyl-5-hydroxy-2-methylphenyl)cyclobutane-1-carboxylic acid (CID 117410599) is 1-(4-tert-butyl-5-hydroxy-2-methylphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(4-tert-butyl-5-hydroxy-2-methylphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(4-tert-butyl-5-hydroxy-2-methylphenyl)cyclobutane-1-carboxylic acid is Cc1cc(C(C)(C)C)c(O)cc1C1(C(=O)O)CCC1.
What is the InChIKey of 1-(4-tert-butyl-5-hydroxy-2-methylphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is KPDKGLGATAXROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-10-8-12(15(2,3)4)13(17)9-11(10)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-methylphenyl)cyclobutane-1-carboxylic acid?
1-(4-tert-butyl-5-hydroxy-2-methylphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 262.35 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-5-hydroxy-2-methylphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117410599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).