dioctyl benzene-1,2-dicarboxylate;hydrochloride

C24H39ClO4 — CID 172692264

IUPACdioctyl benzene-1,2-dicarboxylate;hydrochloride
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.Cl
InChIInChI=1S/C24H38O4.ClH/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;/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1H
InChIKeyBVLLNHZIXWWTEW-UHFFFAOYSA-N
MW427.03 g/mol
LogP7.14
Rot. Bonds16

About dioctyl benzene-1,2-dicarboxylate;hydrochloride

dioctyl benzene-1,2-dicarboxylate;hydrochloride (PubChem CID 172692264) has the molecular formula C24H39ClO4 and a molecular weight of 427.03 g/mol. Its IUPAC name is dioctyl benzene-1,2-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namedioctyl benzene-1,2-dicarboxylate;hydrochloride
PubChem CID172692264
Molecular FormulaC24H39ClO4
Molecular Weight427.03 g/mol
Exact Mass426.25
IUPAC Namedioctyl benzene-1,2-dicarboxylate;hydrochloride
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.Cl
InChIInChI=1S/C24H38O4.ClH/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;/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1H
InChIKeyBVLLNHZIXWWTEW-UHFFFAOYSA-N
XLogP7.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.03
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dioctyl benzene-1,2-dicarboxylate;hydrochloride 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

diicosyl benzene-1,2-dicarboxylate
CID 22491819
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
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
2-O-nonyl 1-O-propyl benzene-1,2-dicarboxylate
CID 525243

Frequently Asked Questions

What is the IUPAC name of dioctyl benzene-1,2-dicarboxylate;hydrochloride?
The IUPAC name of dioctyl benzene-1,2-dicarboxylate;hydrochloride (CID 172692264) is dioctyl benzene-1,2-dicarboxylate;hydrochloride.
What is the SMILES notation for dioctyl benzene-1,2-dicarboxylate;hydrochloride?
The canonical SMILES for dioctyl benzene-1,2-dicarboxylate;hydrochloride is CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.Cl.
What is the InChIKey of dioctyl benzene-1,2-dicarboxylate;hydrochloride?
The InChIKey is BVLLNHZIXWWTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.ClH/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;/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1H.
What are the key properties of dioctyl benzene-1,2-dicarboxylate;hydrochloride?
dioctyl benzene-1,2-dicarboxylate;hydrochloride has a molecular weight of 427.03 g/mol, XLogP of 7.14, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl benzene-1,2-dicarboxylate;hydrochloride is sourced from PubChem (CID 172692264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).