didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate

C62H104O8 — CID 88778936

IUPACdidecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC.CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC
InChIInChI=1S/C34H58O4.C28H46O4/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;1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h23-24,27-28H,3-22,25-26,29-30H2,1-2H3;17-18,21-22H,3-16,19-20,23-24H2,1-2H3
InChIKeyGKZOUZJKVZPYPR-UHFFFAOYSA-N
MW977.51 g/mol
LogP18.90
Rot. Bonds46

About didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate

didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate (PubChem CID 88778936) has the molecular formula C62H104O8 and a molecular weight of 977.51 g/mol. Its IUPAC name is didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedidecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
PubChem CID88778936
Molecular FormulaC62H104O8
Molecular Weight977.51 g/mol
Exact Mass976.77
IUPAC Namedidecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC.CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC
InChIInChI=1S/C34H58O4.C28H46O4/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;1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h23-24,27-28H,3-22,25-26,29-30H2,1-2H3;17-18,21-22H,3-16,19-20,23-24H2,1-2H3
InChIKeyGKZOUZJKVZPYPR-UHFFFAOYSA-N
XLogP18.90
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.51
LogP ≤ 518.90
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'}

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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
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
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264
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 didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate?
The IUPAC name of didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate (CID 88778936) is didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate.
What is the SMILES notation for didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate?
The canonical SMILES for didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate is CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC.CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC.
What is the InChIKey of didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate?
The InChIKey is GKZOUZJKVZPYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O4.C28H46O4/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;1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h23-24,27-28H,3-22,25-26,29-30H2,1-2H3;17-18,21-22H,3-16,19-20,23-24H2,1-2H3.
What are the key properties of didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate?
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate has a molecular weight of 977.51 g/mol, XLogP of 18.90, 46 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 88778936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).