1-(4-tert-butylphenyl)-3-oxocyclobutane-1-carboxylic acid

C15H18O3 — CID 64906263

IUPAC1-(4-tert-butylphenyl)-3-oxocyclobutane-1-carboxylic acid
SMILESCC(C)(C)c1ccc(C2(C(=O)O)CC(=O)C2)cc1
InChIInChI=1S/C15H18O3/c1-14(2,3)10-4-6-11(7-5-10)15(13(17)18)8-12(16)9-15/h4-7H,8-9H2,1-3H3,(H,17,18)
InChIKeyACPUDRKMYJWEHH-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.67
Rot. Bonds2

About 1-(4-tert-butylphenyl)-3-oxocyclobutane-1-carboxylic acid

1-(4-tert-butylphenyl)-3-oxocyclobutane-1-carboxylic acid (PubChem CID 64906263) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-oxocyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-oxocyclobutane-1-carboxylic acid
PubChem CID64906263
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name1-(4-tert-butylphenyl)-3-oxocyclobutane-1-carboxylic acid
SMILESCC(C)(C)c1ccc(C2(C(=O)O)CC(=O)C2)cc1
InChIInChI=1S/C15H18O3/c1-14(2,3)10-4-6-11(7-5-10)15(13(17)18)8-12(16)9-15/h4-7H,8-9H2,1-3H3,(H,17,18)
InChIKeyACPUDRKMYJWEHH-UHFFFAOYSA-N
XLogP2.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-(4-tert-butylphenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 12595564
1-(3,5-difluorophenyl)-3-oxocyclobutane-1-carboxylic acid
CID 64906470
1-[4-(2-methylsulfonylpropan-2-yl)phenyl]cyclobutane-1-carboxylic acid
CID 117114286
bis[4-(4-tert-butylphenyl)piperidin-4-yl]methanone
CID 174867448
1-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3-oxocyclobutane-1-carboxylic acid
CID 70345093
1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]cyclopropane-1-carboxylic acid
CID 117112292
1-(4-tert-butylphenyl)cyclopropane-1,2-dicarboxylic acid
CID 12719789
2-phenyl-1,3-dihydroindene-2-carboxylic acid
CID 15055778
4-(4-tert-butylphenyl)-4-methylazetidin-2-one
CID 64665350
1-[4-(1,1-difluoro-2-methylpropyl)phenyl]cyclobutane-1-carboxylic acid
CID 116992097
1-(4-fluorophenyl)-3-oxocyclohexane-1-carboxylic acid
CID 118990070
3-tert-butyl-1-(4-fluorophenyl)cyclobutane-1-carboxylic acid
CID 65017269

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-oxocyclobutane-1-carboxylic acid?
The IUPAC name of 1-(4-tert-butylphenyl)-3-oxocyclobutane-1-carboxylic acid (CID 64906263) is 1-(4-tert-butylphenyl)-3-oxocyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-oxocyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-oxocyclobutane-1-carboxylic acid is CC(C)(C)c1ccc(C2(C(=O)O)CC(=O)C2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-oxocyclobutane-1-carboxylic acid?
The InChIKey is ACPUDRKMYJWEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-14(2,3)10-4-6-11(7-5-10)15(13(17)18)8-12(16)9-15/h4-7H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 1-(4-tert-butylphenyl)-3-oxocyclobutane-1-carboxylic acid?
1-(4-tert-butylphenyl)-3-oxocyclobutane-1-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-oxocyclobutane-1-carboxylic acid is sourced from PubChem (CID 64906263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).