tert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate

C18H26O3 — CID 172638936

IUPACtert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H26O3/c1-17(2,3)14-9-7-13(8-10-14)15(19)11-12-16(20)21-18(4,5)6/h7-10H,11-12H2,1-6H3
InChIKeyYATGQIUYJHEFHJ-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.29
Rot. Bonds4

About tert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate

tert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate (PubChem CID 172638936) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is tert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate
PubChem CID172638936
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Nametert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H26O3/c1-17(2,3)14-9-7-13(8-10-14)15(19)11-12-16(20)21-18(4,5)6/h7-10H,11-12H2,1-6H3
InChIKeyYATGQIUYJHEFHJ-UHFFFAOYSA-N
XLogP4.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 3-(4-tert-butylphenyl)-3-oxopropanoate
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1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione
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4-(4-tert-butylphenyl)-N-(2-methoxyethyl)-4-oxobutanamide
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1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate?
The IUPAC name of tert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate (CID 172638936) is tert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate is CC(C)(C)OC(=O)CCC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate?
The InChIKey is YATGQIUYJHEFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-17(2,3)14-9-7-13(8-10-14)15(19)11-12-16(20)21-18(4,5)6/h7-10H,11-12H2,1-6H3.
What are the key properties of tert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate?
tert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate has a molecular weight of 290.40 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate is sourced from PubChem (CID 172638936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).