(4-tert-butylbenzoyl) 4-tert-butylbenzoate

C22H26O3 — CID 14962255

IUPAC(4-tert-butylbenzoyl) 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H26O3/c1-21(2,3)17-11-7-15(8-12-17)19(23)25-20(24)16-9-13-18(14-10-16)22(4,5)6/h7-14H,1-6H3
InChIKeyKKDPRVYYZZUPLR-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.28
Rot. Bonds2

About (4-tert-butylbenzoyl) 4-tert-butylbenzoate

(4-tert-butylbenzoyl) 4-tert-butylbenzoate (PubChem CID 14962255) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is (4-tert-butylbenzoyl) 4-tert-butylbenzoate.

Molecular Properties

Compound Name(4-tert-butylbenzoyl) 4-tert-butylbenzoate
PubChem CID14962255
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name(4-tert-butylbenzoyl) 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H26O3/c1-21(2,3)17-11-7-15(8-12-17)19(23)25-20(24)16-9-13-18(14-10-16)22(4,5)6/h7-14H,1-6H3
InChIKeyKKDPRVYYZZUPLR-UHFFFAOYSA-N
XLogP5.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylbenzoyl) 4-tert-butylbenzoate?
The IUPAC name of (4-tert-butylbenzoyl) 4-tert-butylbenzoate (CID 14962255) is (4-tert-butylbenzoyl) 4-tert-butylbenzoate.
What is the SMILES notation for (4-tert-butylbenzoyl) 4-tert-butylbenzoate?
The canonical SMILES for (4-tert-butylbenzoyl) 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (4-tert-butylbenzoyl) 4-tert-butylbenzoate?
The InChIKey is KKDPRVYYZZUPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c1-21(2,3)17-11-7-15(8-12-17)19(23)25-20(24)16-9-13-18(14-10-16)22(4,5)6/h7-14H,1-6H3.
What are the key properties of (4-tert-butylbenzoyl) 4-tert-butylbenzoate?
(4-tert-butylbenzoyl) 4-tert-butylbenzoate has a molecular weight of 338.45 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylbenzoyl) 4-tert-butylbenzoate is sourced from PubChem (CID 14962255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).