2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate

C23H36O4 — CID 6423868

IUPAC2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCC
InChIInChI=1S/C23H36O4/c1-3-5-7-8-9-10-11-15-19-27-23(25)21-17-13-12-16-20(21)22(24)26-18-14-6-4-2/h12-13,16-17H,3-11,14-15,18-19H2,1-2H3
InChIKeyXHKLYUHRVRGLII-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.33
Rot. Bonds15

About 2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate

2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate (PubChem CID 6423868) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
PubChem CID6423868
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCC
InChIInChI=1S/C23H36O4/c1-3-5-7-8-9-10-11-15-19-27-23(25)21-17-13-12-16-20(21)22(24)26-18-14-6-4-2/h12-13,16-17H,3-11,14-15,18-19H2,1-2H3
InChIKeyXHKLYUHRVRGLII-UHFFFAOYSA-N
XLogP6.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.33
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
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
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 2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate (CID 6423868) is 2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate is CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCC.
What is the InChIKey of 2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate?
The InChIKey is XHKLYUHRVRGLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-3-5-7-8-9-10-11-15-19-27-23(25)21-17-13-12-16-20(21)22(24)26-18-14-6-4-2/h12-13,16-17H,3-11,14-15,18-19H2,1-2H3.
What are the key properties of 2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate?
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate has a molecular weight of 376.54 g/mol, XLogP of 6.33, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).