(5-benzoyloxy-4,4-dimethylpentyl) benzoate

C21H24O4 — CID 23125881

IUPAC(5-benzoyloxy-4,4-dimethylpentyl) benzoate
SMILESCC(C)(CCCOC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIInChI=1S/C21H24O4/c1-21(2,16-25-20(23)18-12-7-4-8-13-18)14-9-15-24-19(22)17-10-5-3-6-11-17/h3-8,10-13H,9,14-16H2,1-2H3
InChIKeyONRSEIMQKHJZOL-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.51
Rot. Bonds8

About (5-benzoyloxy-4,4-dimethylpentyl) benzoate

(5-benzoyloxy-4,4-dimethylpentyl) benzoate (PubChem CID 23125881) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (5-benzoyloxy-4,4-dimethylpentyl) benzoate.

Molecular Properties

Compound Name(5-benzoyloxy-4,4-dimethylpentyl) benzoate
PubChem CID23125881
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(5-benzoyloxy-4,4-dimethylpentyl) benzoate
SMILESCC(C)(CCCOC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIInChI=1S/C21H24O4/c1-21(2,16-25-20(23)18-12-7-4-8-13-18)14-9-15-24-19(22)17-10-5-3-6-11-17/h3-8,10-13H,9,14-16H2,1-2H3
InChIKeyONRSEIMQKHJZOL-UHFFFAOYSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5-benzoyloxy-4,4-dimethylpentyl) benzoate with MolForge

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

Launch Full Analysis

Related Compounds

4,4-dimethylpentyl benzoate
CID 138733970
[4,4-bis(3-benzoyloxypropyl)-7-chloroheptyl] benzoate
CID 89227631
(111C)butyl benzoate
CID 11994383
2,2,4-trimethylpentyl benzoate
CID 146500869
bis(2,2-dimethylheptyl) benzene-1,3-dicarboxylate
CID 139885270
(3-hydroperoxy-3-methylbutyl) benzoate
CID 11160428
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
3-aminopropyl benzoate;ethane
CID 144783067
(2-hexyl-2-methyldecyl) benzoate
CID 138503847
[2,2,8,8-tetramethyl-9-(pyridine-3-carbonyloxy)nonyl] pyridine-3-carboxylate
CID 3069675
methanol;pentyl benzoate
CID 175222419

Frequently Asked Questions

What is the IUPAC name of (5-benzoyloxy-4,4-dimethylpentyl) benzoate?
The IUPAC name of (5-benzoyloxy-4,4-dimethylpentyl) benzoate (CID 23125881) is (5-benzoyloxy-4,4-dimethylpentyl) benzoate.
What is the SMILES notation for (5-benzoyloxy-4,4-dimethylpentyl) benzoate?
The canonical SMILES for (5-benzoyloxy-4,4-dimethylpentyl) benzoate is CC(C)(CCCOC(=O)c1ccccc1)COC(=O)c1ccccc1.
What is the InChIKey of (5-benzoyloxy-4,4-dimethylpentyl) benzoate?
The InChIKey is ONRSEIMQKHJZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-21(2,16-25-20(23)18-12-7-4-8-13-18)14-9-15-24-19(22)17-10-5-3-6-11-17/h3-8,10-13H,9,14-16H2,1-2H3.
What are the key properties of (5-benzoyloxy-4,4-dimethylpentyl) benzoate?
(5-benzoyloxy-4,4-dimethylpentyl) benzoate has a molecular weight of 340.42 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzoyloxy-4,4-dimethylpentyl) benzoate is sourced from PubChem (CID 23125881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).