ditridecyl benzene-1,2-dicarboxylate

C34H58O4 — CID 8379

IUPACditridecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C34H58O4/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/h23-24,27-28H,3-22,25-26,29-30H2,1-2H3
InChIKeyYCZJVRCZIPDYHH-UHFFFAOYSA-N
MW530.83 g/mol
LogP10.62
Rot. Bonds26

About ditridecyl benzene-1,2-dicarboxylate

ditridecyl benzene-1,2-dicarboxylate (PubChem CID 8379) has the molecular formula C34H58O4 and a molecular weight of 530.83 g/mol. Its IUPAC name is ditridecyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Nameditridecyl benzene-1,2-dicarboxylate
PubChem CID8379
Molecular FormulaC34H58O4
Molecular Weight530.83 g/mol
Exact Mass530.43
IUPAC Nameditridecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C34H58O4/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/h23-24,27-28H,3-22,25-26,29-30H2,1-2H3
InChIKeyYCZJVRCZIPDYHH-UHFFFAOYSA-N
XLogP10.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.83
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
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
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
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 ditridecyl benzene-1,2-dicarboxylate?
The IUPAC name of ditridecyl benzene-1,2-dicarboxylate (CID 8379) is ditridecyl benzene-1,2-dicarboxylate.
What is the SMILES notation for ditridecyl benzene-1,2-dicarboxylate?
The canonical SMILES for ditridecyl benzene-1,2-dicarboxylate is CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC.
What is the InChIKey of ditridecyl benzene-1,2-dicarboxylate?
The InChIKey is YCZJVRCZIPDYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O4/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/h23-24,27-28H,3-22,25-26,29-30H2,1-2H3.
What are the key properties of ditridecyl benzene-1,2-dicarboxylate?
ditridecyl benzene-1,2-dicarboxylate has a molecular weight of 530.83 g/mol, XLogP of 10.62, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditridecyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 8379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).