diundecyl benzene-1,2-dicarboxylate;hexanedioic acid

C36H60O8 — CID 67928271

IUPACdiundecyl benzene-1,2-dicarboxylate;hexanedioic acid
SMILESCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC.O=C(O)CCCCC(=O)O
InChIInChI=1S/C30H50O4.C6H10O4/c1-3-5-7-9-11-13-15-17-21-25-33-29(31)27-23-19-20-24-28(27)30(32)34-26-22-18-16-14-12-10-8-6-4-2;7-5(8)3-1-2-4-6(9)10/h19-20,23-24H,3-18,21-22,25-26H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyRQEAUBKHLRMYBK-UHFFFAOYSA-N
MW620.87 g/mol
LogP9.78
Rot. Bonds27

About diundecyl benzene-1,2-dicarboxylate;hexanedioic acid

diundecyl benzene-1,2-dicarboxylate;hexanedioic acid (PubChem CID 67928271) has the molecular formula C36H60O8 and a molecular weight of 620.87 g/mol. Its IUPAC name is diundecyl benzene-1,2-dicarboxylate;hexanedioic acid.

Molecular Properties

Compound Namediundecyl benzene-1,2-dicarboxylate;hexanedioic acid
PubChem CID67928271
Molecular FormulaC36H60O8
Molecular Weight620.87 g/mol
Exact Mass620.43
IUPAC Namediundecyl benzene-1,2-dicarboxylate;hexanedioic acid
SMILESCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC.O=C(O)CCCCC(=O)O
InChIInChI=1S/C30H50O4.C6H10O4/c1-3-5-7-9-11-13-15-17-21-25-33-29(31)27-23-19-20-24-28(27)30(32)34-26-22-18-16-14-12-10-8-6-4-2;7-5(8)3-1-2-4-6(9)10/h19-20,23-24H,3-18,21-22,25-26H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyRQEAUBKHLRMYBK-UHFFFAOYSA-N
XLogP9.78
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.87
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
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

Frequently Asked Questions

What is the IUPAC name of diundecyl benzene-1,2-dicarboxylate;hexanedioic acid?
The IUPAC name of diundecyl benzene-1,2-dicarboxylate;hexanedioic acid (CID 67928271) is diundecyl benzene-1,2-dicarboxylate;hexanedioic acid.
What is the SMILES notation for diundecyl benzene-1,2-dicarboxylate;hexanedioic acid?
The canonical SMILES for diundecyl benzene-1,2-dicarboxylate;hexanedioic acid is CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC.O=C(O)CCCCC(=O)O.
What is the InChIKey of diundecyl benzene-1,2-dicarboxylate;hexanedioic acid?
The InChIKey is RQEAUBKHLRMYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O4.C6H10O4/c1-3-5-7-9-11-13-15-17-21-25-33-29(31)27-23-19-20-24-28(27)30(32)34-26-22-18-16-14-12-10-8-6-4-2;7-5(8)3-1-2-4-6(9)10/h19-20,23-24H,3-18,21-22,25-26H2,1-2H3;1-4H2,(H,7,8)(H,9,10).
What are the key properties of diundecyl benzene-1,2-dicarboxylate;hexanedioic acid?
diundecyl benzene-1,2-dicarboxylate;hexanedioic acid has a molecular weight of 620.87 g/mol, XLogP of 9.78, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diundecyl benzene-1,2-dicarboxylate;hexanedioic acid is sourced from PubChem (CID 67928271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).