4-(4-tert-butylphenyl)-4-oxobutanoic acid

C14H18O3 — CID 2064037

IUPAC4-(4-tert-butylphenyl)-4-oxobutanoic acid
SMILESCC(C)(C)c1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C14H18O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKeyXJHBTHNAMOUNRQ-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.03
Rot. Bonds4

About 4-(4-tert-butylphenyl)-4-oxobutanoic acid

4-(4-tert-butylphenyl)-4-oxobutanoic acid (PubChem CID 2064037) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-4-oxobutanoic acid
PubChem CID2064037
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name4-(4-tert-butylphenyl)-4-oxobutanoic acid
SMILESCC(C)(C)c1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C14H18O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKeyXJHBTHNAMOUNRQ-UHFFFAOYSA-N
XLogP3.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-tert-butylphenyl)-4-oxobutanoic acid (CID 2064037) is 4-(4-tert-butylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-tert-butylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-tert-butylphenyl)-4-oxobutanoic acid is CC(C)(C)c1ccc(C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-4-oxobutanoic acid?
The InChIKey is XJHBTHNAMOUNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-7H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 4-(4-tert-butylphenyl)-4-oxobutanoic acid?
4-(4-tert-butylphenyl)-4-oxobutanoic acid has a molecular weight of 234.29 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 2064037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).