1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]ethanone

C16H24O — CID 117336917

IUPAC1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C16H24O/c1-12(17)13-7-9-14(10-8-13)16(5,6)11-15(2,3)4/h7-10H,11H2,1-6H3
InChIKeyXHUWKSHCYNSUGS-UHFFFAOYSA-N
MW232.37 g/mol
LogP4.60
Rot. Bonds3

About 1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]ethanone

1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]ethanone (PubChem CID 117336917) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is 1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]ethanone
PubChem CID117336917
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C16H24O/c1-12(17)13-7-9-14(10-8-13)16(5,6)11-15(2,3)4/h7-10H,11H2,1-6H3
InChIKeyXHUWKSHCYNSUGS-UHFFFAOYSA-N
XLogP4.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]ethanone 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 1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]ethanone (CID 117336917) is 1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]ethanone is CC(=O)c1ccc(C(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of 1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]ethanone?
The InChIKey is XHUWKSHCYNSUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O/c1-12(17)13-7-9-14(10-8-13)16(5,6)11-15(2,3)4/h7-10H,11H2,1-6H3.
What are the key properties of 1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]ethanone?
1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]ethanone has a molecular weight of 232.37 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]ethanone is sourced from PubChem (CID 117336917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).