3-[bis(4-tert-butylphenyl)methyl]pentane-2,4-dione

C26H34O2 — CID 11838820

IUPAC3-[bis(4-tert-butylphenyl)methyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H34O2/c1-17(27)23(18(2)28)24(19-9-13-21(14-10-19)25(3,4)5)20-11-15-22(16-12-20)26(6,7)8/h9-16,23-24H,1-8H3
InChIKeyLCAUALMMUGNTGM-UHFFFAOYSA-N
MW378.56 g/mol
LogP6.21
Rot. Bonds5

About 3-[bis(4-tert-butylphenyl)methyl]pentane-2,4-dione

3-[bis(4-tert-butylphenyl)methyl]pentane-2,4-dione (PubChem CID 11838820) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 3-[bis(4-tert-butylphenyl)methyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[bis(4-tert-butylphenyl)methyl]pentane-2,4-dione
PubChem CID11838820
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name3-[bis(4-tert-butylphenyl)methyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H34O2/c1-17(27)23(18(2)28)24(19-9-13-21(14-10-19)25(3,4)5)20-11-15-22(16-12-20)26(6,7)8/h9-16,23-24H,1-8H3
InChIKeyLCAUALMMUGNTGM-UHFFFAOYSA-N
XLogP6.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[bis(4-tert-butylphenyl)methyl]pentane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-tert-butylphenyl)methyl]pentane-2,4-dione?
The IUPAC name of 3-[bis(4-tert-butylphenyl)methyl]pentane-2,4-dione (CID 11838820) is 3-[bis(4-tert-butylphenyl)methyl]pentane-2,4-dione.
What is the SMILES notation for 3-[bis(4-tert-butylphenyl)methyl]pentane-2,4-dione?
The canonical SMILES for 3-[bis(4-tert-butylphenyl)methyl]pentane-2,4-dione is CC(=O)C(C(C)=O)C(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[bis(4-tert-butylphenyl)methyl]pentane-2,4-dione?
The InChIKey is LCAUALMMUGNTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O2/c1-17(27)23(18(2)28)24(19-9-13-21(14-10-19)25(3,4)5)20-11-15-22(16-12-20)26(6,7)8/h9-16,23-24H,1-8H3.
What are the key properties of 3-[bis(4-tert-butylphenyl)methyl]pentane-2,4-dione?
3-[bis(4-tert-butylphenyl)methyl]pentane-2,4-dione has a molecular weight of 378.56 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(4-tert-butylphenyl)methyl]pentane-2,4-dione is sourced from PubChem (CID 11838820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).