2,2,4-trimethylpentyl benzoate

C15H22O2 — CID 146500869

IUPAC2,2,4-trimethylpentyl benzoate
SMILESCC(C)CC(C)(C)COC(=O)c1ccccc1
InChIInChI=1S/C15H22O2/c1-12(2)10-15(3,4)11-17-14(16)13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3
InChIKeyFGHIGRZCPKMRAU-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.92
Rot. Bonds5

About 2,2,4-trimethylpentyl benzoate

2,2,4-trimethylpentyl benzoate (PubChem CID 146500869) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2,2,4-trimethylpentyl benzoate.

Molecular Properties

Compound Name2,2,4-trimethylpentyl benzoate
PubChem CID146500869
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2,2,4-trimethylpentyl benzoate
SMILESCC(C)CC(C)(C)COC(=O)c1ccccc1
InChIInChI=1S/C15H22O2/c1-12(2)10-15(3,4)11-17-14(16)13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3
InChIKeyFGHIGRZCPKMRAU-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2,4-trimethylpentyl benzoate 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 2,2,4-trimethylpentyl benzoate?
The IUPAC name of 2,2,4-trimethylpentyl benzoate (CID 146500869) is 2,2,4-trimethylpentyl benzoate.
What is the SMILES notation for 2,2,4-trimethylpentyl benzoate?
The canonical SMILES for 2,2,4-trimethylpentyl benzoate is CC(C)CC(C)(C)COC(=O)c1ccccc1.
What is the InChIKey of 2,2,4-trimethylpentyl benzoate?
The InChIKey is FGHIGRZCPKMRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-12(2)10-15(3,4)11-17-14(16)13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3.
What are the key properties of 2,2,4-trimethylpentyl benzoate?
2,2,4-trimethylpentyl benzoate has a molecular weight of 234.34 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethylpentyl benzoate is sourced from PubChem (CID 146500869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).