2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate

C40H52O8 — CID 70008331

IUPAC2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.O=C(OCCOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H38O4.C16H14O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;17-15(13-7-3-1-4-8-13)19-11-12-20-16(18)14-9-5-2-6-10-14/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-10H,11-12H2
InChIKeyXECICIPGFALXLJ-UHFFFAOYSA-N
MW660.85 g/mol
LogP9.42
Rot. Bonds21

About 2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate

2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate (PubChem CID 70008331) has the molecular formula C40H52O8 and a molecular weight of 660.85 g/mol. Its IUPAC name is 2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
PubChem CID70008331
Molecular FormulaC40H52O8
Molecular Weight660.85 g/mol
Exact Mass660.37
IUPAC Name2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.O=C(OCCOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H38O4.C16H14O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;17-15(13-7-3-1-4-8-13)19-11-12-20-16(18)14-9-5-2-6-10-14/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-10H,11-12H2
InChIKeyXECICIPGFALXLJ-UHFFFAOYSA-N
XLogP9.42
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.85
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate 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

benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
hexyl benzoate
CID 23235
dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate
CID 69347362
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
CID 162308343
CID 162308343
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate (CID 70008331) is 2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate is CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.O=C(OCCOC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate?
The InChIKey is XECICIPGFALXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C16H14O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;17-15(13-7-3-1-4-8-13)19-11-12-20-16(18)14-9-5-2-6-10-14/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-10H,11-12H2.
What are the key properties of 2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate?
2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate has a molecular weight of 660.85 g/mol, XLogP of 9.42, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 70008331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).