3-[2-(3-benzoylphenyl)ethyl]-3,5,5-trimethylheptane-2,6-dione

C25H30O3 — CID 90453599

IUPAC3-[2-(3-benzoylphenyl)ethyl]-3,5,5-trimethylheptane-2,6-dione
SMILESCC(=O)C(C)(C)CC(C)(CCc1cccc(C(=O)c2ccccc2)c1)C(C)=O
InChIInChI=1S/C25H30O3/c1-18(26)24(3,4)17-25(5,19(2)27)15-14-20-10-9-13-22(16-20)23(28)21-11-7-6-8-12-21/h6-13,16H,14-15,17H2,1-5H3
InChIKeyHIHIGXKKSBPHPY-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.45
Rot. Bonds9

About 3-[2-(3-benzoylphenyl)ethyl]-3,5,5-trimethylheptane-2,6-dione

3-[2-(3-benzoylphenyl)ethyl]-3,5,5-trimethylheptane-2,6-dione (PubChem CID 90453599) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is 3-[2-(3-benzoylphenyl)ethyl]-3,5,5-trimethylheptane-2,6-dione.

Molecular Properties

Compound Name3-[2-(3-benzoylphenyl)ethyl]-3,5,5-trimethylheptane-2,6-dione
PubChem CID90453599
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name3-[2-(3-benzoylphenyl)ethyl]-3,5,5-trimethylheptane-2,6-dione
SMILESCC(=O)C(C)(C)CC(C)(CCc1cccc(C(=O)c2ccccc2)c1)C(C)=O
InChIInChI=1S/C25H30O3/c1-18(26)24(3,4)17-25(5,19(2)27)15-14-20-10-9-13-22(16-20)23(28)21-11-7-6-8-12-21/h6-13,16H,14-15,17H2,1-5H3
InChIKeyHIHIGXKKSBPHPY-UHFFFAOYSA-N
XLogP5.45
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[2-(3-benzoylphenyl)ethyl]-3,5,5-trimethylheptane-2,6-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-[2-(3-benzoylphenyl)ethyl]-3,5,5-trimethylheptane-2,6-dione?
The IUPAC name of 3-[2-(3-benzoylphenyl)ethyl]-3,5,5-trimethylheptane-2,6-dione (CID 90453599) is 3-[2-(3-benzoylphenyl)ethyl]-3,5,5-trimethylheptane-2,6-dione.
What is the SMILES notation for 3-[2-(3-benzoylphenyl)ethyl]-3,5,5-trimethylheptane-2,6-dione?
The canonical SMILES for 3-[2-(3-benzoylphenyl)ethyl]-3,5,5-trimethylheptane-2,6-dione is CC(=O)C(C)(C)CC(C)(CCc1cccc(C(=O)c2ccccc2)c1)C(C)=O.
What is the InChIKey of 3-[2-(3-benzoylphenyl)ethyl]-3,5,5-trimethylheptane-2,6-dione?
The InChIKey is HIHIGXKKSBPHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O3/c1-18(26)24(3,4)17-25(5,19(2)27)15-14-20-10-9-13-22(16-20)23(28)21-11-7-6-8-12-21/h6-13,16H,14-15,17H2,1-5H3.
What are the key properties of 3-[2-(3-benzoylphenyl)ethyl]-3,5,5-trimethylheptane-2,6-dione?
3-[2-(3-benzoylphenyl)ethyl]-3,5,5-trimethylheptane-2,6-dione has a molecular weight of 378.51 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-benzoylphenyl)ethyl]-3,5,5-trimethylheptane-2,6-dione is sourced from PubChem (CID 90453599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).