dinonanoyl benzene-1,2-dicarboxylate

C26H38O6 — CID 175883332

IUPACdinonanoyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCC(=O)OC(=O)c1ccccc1C(=O)OC(=O)CCCCCCCC
InChIInChI=1S/C26H38O6/c1-3-5-7-9-11-13-19-23(27)31-25(29)21-17-15-16-18-22(21)26(30)32-24(28)20-14-12-10-8-6-4-2/h15-18H,3-14,19-20H2,1-2H3
InChIKeyHUNVKJZJTCFWJO-UHFFFAOYSA-N
MW446.58 g/mol
LogP6.55
Rot. Bonds16

About dinonanoyl benzene-1,2-dicarboxylate

dinonanoyl benzene-1,2-dicarboxylate (PubChem CID 175883332) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is dinonanoyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedinonanoyl benzene-1,2-dicarboxylate
PubChem CID175883332
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Namedinonanoyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCC(=O)OC(=O)c1ccccc1C(=O)OC(=O)CCCCCCCC
InChIInChI=1S/C26H38O6/c1-3-5-7-9-11-13-19-23(27)31-25(29)21-17-15-16-18-22(21)26(30)32-24(28)20-14-12-10-8-6-4-2/h15-18H,3-14,19-20H2,1-2H3
InChIKeyHUNVKJZJTCFWJO-UHFFFAOYSA-N
XLogP6.55
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 56.55
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 dinonanoyl 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

CID 87547909
CID 87547909
dodecanoyl 2-dodecanoyloxybenzoate
CID 57293132
hexanoyl 2-aminobenzoate
CID 87304192
1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate
CID 173011651
hexadecanoyl benzoate
CID 57040691
octanoyl benzoate
CID 15556056
1-O-(2,3-dihydroxypropyl) 2-O-octadecanoyl benzene-1,2-dicarboxylate
CID 175147784
dodecanoyl 2-amino-3-methylbenzoate
CID 175025618
2-(7-methyloctanoyloxycarbonyl)benzoic acid
CID 86249268
2-(16-methylheptadecanoyloxycarbonyl)benzoic acid
CID 159416613
bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate
CID 175264378
henicosanoyl docosanoate
CID 175302110

Frequently Asked Questions

What is the IUPAC name of dinonanoyl benzene-1,2-dicarboxylate?
The IUPAC name of dinonanoyl benzene-1,2-dicarboxylate (CID 175883332) is dinonanoyl benzene-1,2-dicarboxylate.
What is the SMILES notation for dinonanoyl benzene-1,2-dicarboxylate?
The canonical SMILES for dinonanoyl benzene-1,2-dicarboxylate is CCCCCCCCC(=O)OC(=O)c1ccccc1C(=O)OC(=O)CCCCCCCC.
What is the InChIKey of dinonanoyl benzene-1,2-dicarboxylate?
The InChIKey is HUNVKJZJTCFWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O6/c1-3-5-7-9-11-13-19-23(27)31-25(29)21-17-15-16-18-22(21)26(30)32-24(28)20-14-12-10-8-6-4-2/h15-18H,3-14,19-20H2,1-2H3.
What are the key properties of dinonanoyl benzene-1,2-dicarboxylate?
dinonanoyl benzene-1,2-dicarboxylate has a molecular weight of 446.58 g/mol, XLogP of 6.55, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dinonanoyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 175883332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).