dibenzoyl octanedioate

C22H22O6 — CID 175475842

IUPACdibenzoyl octanedioate
SMILESO=C(CCCCCCC(=O)OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C22H22O6/c23-19(27-21(25)17-11-5-3-6-12-17)15-9-1-2-10-16-20(24)28-22(26)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2
InChIKeyVGUYSCGBCJHEGV-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.09
Rot. Bonds9

About dibenzoyl octanedioate

dibenzoyl octanedioate (PubChem CID 175475842) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is dibenzoyl octanedioate.

Molecular Properties

Compound Namedibenzoyl octanedioate
PubChem CID175475842
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Namedibenzoyl octanedioate
SMILESO=C(CCCCCCC(=O)OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C22H22O6/c23-19(27-21(25)17-11-5-3-6-12-17)15-9-1-2-10-16-20(24)28-22(26)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2
InChIKeyVGUYSCGBCJHEGV-UHFFFAOYSA-N
XLogP4.09
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dibenzoyl octanedioate 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

hexadecanoyl benzoate
CID 57040691
octanoyl benzoate
CID 15556056
8-[4-(7-carboxyheptanoyloxycarbonyl)benzoyl]oxy-8-oxooctanoic acid
CID 175520890
disodium;hydride;[(Z)-octadec-9-enoyl] benzoate
CID 173427175
10-(4-hydroxybenzoyl)oxy-10-oxodecanoic acid
CID 88839853
3-benzoyloxy-3-oxopropanoic acid
CID 19743192
6-(3-methoxycarbonylbenzoyl)oxy-6-oxohexanoic acid
CID 174407669
4,4,5,5,5-pentafluoropentanoyl benzoate
CID 91621127
4-propyloctadecanoyl benzoate
CID 91015338
(2-cyanoacetyl) benzoate
CID 91061587
1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate
CID 174875379
dinonanoyl benzene-1,2-dicarboxylate
CID 175883332

Frequently Asked Questions

What is the IUPAC name of dibenzoyl octanedioate?
The IUPAC name of dibenzoyl octanedioate (CID 175475842) is dibenzoyl octanedioate.
What is the SMILES notation for dibenzoyl octanedioate?
The canonical SMILES for dibenzoyl octanedioate is O=C(CCCCCCC(=O)OC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of dibenzoyl octanedioate?
The InChIKey is VGUYSCGBCJHEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c23-19(27-21(25)17-11-5-3-6-12-17)15-9-1-2-10-16-20(24)28-22(26)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2.
What are the key properties of dibenzoyl octanedioate?
dibenzoyl octanedioate has a molecular weight of 382.41 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzoyl octanedioate is sourced from PubChem (CID 175475842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).