benzene;ditridecyl benzene-1,2-dicarboxylate

C40H64O4 — CID 141316421

IUPACbenzene;ditridecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC.c1ccccc1
InChIInChI=1S/C34H58O4.C6H6/c1-3-5-7-9-11-13-15-17-19-21-25-29-37-33(35)31-27-23-24-28-32(31)34(36)38-30-26-22-20-18-16-14-12-10-8-6-4-2;1-2-4-6-5-3-1/h23-24,27-28H,3-22,25-26,29-30H2,1-2H3;1-6H
InChIKeyMXIAODAOZASBFJ-UHFFFAOYSA-N
MW608.95 g/mol
LogP12.31
Rot. Bonds26

About benzene;ditridecyl benzene-1,2-dicarboxylate

benzene;ditridecyl benzene-1,2-dicarboxylate (PubChem CID 141316421) has the molecular formula C40H64O4 and a molecular weight of 608.95 g/mol. Its IUPAC name is benzene;ditridecyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebenzene;ditridecyl benzene-1,2-dicarboxylate
PubChem CID141316421
Molecular FormulaC40H64O4
Molecular Weight608.95 g/mol
Exact Mass608.48
IUPAC Namebenzene;ditridecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC.c1ccccc1
InChIInChI=1S/C34H58O4.C6H6/c1-3-5-7-9-11-13-15-17-19-21-25-29-37-33(35)31-27-23-24-28-32(31)34(36)38-30-26-22-20-18-16-14-12-10-8-6-4-2;1-2-4-6-5-3-1/h23-24,27-28H,3-22,25-26,29-30H2,1-2H3;1-6H
InChIKeyMXIAODAOZASBFJ-UHFFFAOYSA-N
XLogP12.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.95
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzene;ditridecyl 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;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
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
CID 172705473
CID 172705473
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264
2-O-nonyl 1-O-propyl benzene-1,2-dicarboxylate
CID 525243

Frequently Asked Questions

What is the IUPAC name of benzene;ditridecyl benzene-1,2-dicarboxylate?
The IUPAC name of benzene;ditridecyl benzene-1,2-dicarboxylate (CID 141316421) is benzene;ditridecyl benzene-1,2-dicarboxylate.
What is the SMILES notation for benzene;ditridecyl benzene-1,2-dicarboxylate?
The canonical SMILES for benzene;ditridecyl benzene-1,2-dicarboxylate is CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC.c1ccccc1.
What is the InChIKey of benzene;ditridecyl benzene-1,2-dicarboxylate?
The InChIKey is MXIAODAOZASBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O4.C6H6/c1-3-5-7-9-11-13-15-17-19-21-25-29-37-33(35)31-27-23-24-28-32(31)34(36)38-30-26-22-20-18-16-14-12-10-8-6-4-2;1-2-4-6-5-3-1/h23-24,27-28H,3-22,25-26,29-30H2,1-2H3;1-6H.
What are the key properties of benzene;ditridecyl benzene-1,2-dicarboxylate?
benzene;ditridecyl benzene-1,2-dicarboxylate has a molecular weight of 608.95 g/mol, XLogP of 12.31, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ditridecyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 141316421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).