2-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-tridecyl benzene-1,2-dicarboxylate

C25H33F7O4 — CID 91720856

IUPAC2-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-tridecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H33F7O4/c1-2-3-4-5-6-7-8-9-10-11-14-17-35-21(33)19-15-12-13-16-20(19)22(34)36-18-23(26,27)24(28,29)25(30,31)32/h12-13,15-16H,2-11,14,17-18H2,1H3
InChIKeyGWQTTZHHABXYIZ-UHFFFAOYSA-N
MW530.52 g/mol
LogP8.14
Rot. Bonds17

About 2-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-tridecyl benzene-1,2-dicarboxylate

2-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-tridecyl benzene-1,2-dicarboxylate (PubChem CID 91720856) has the molecular formula C25H33F7O4 and a molecular weight of 530.52 g/mol. Its IUPAC name is 2-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-tridecyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-tridecyl benzene-1,2-dicarboxylate
PubChem CID91720856
Molecular FormulaC25H33F7O4
Molecular Weight530.52 g/mol
Exact Mass530.23
IUPAC Name2-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-tridecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H33F7O4/c1-2-3-4-5-6-7-8-9-10-11-14-17-35-21(33)19-15-12-13-16-20(19)22(34)36-18-23(26,27)24(28,29)25(30,31)32/h12-13,15-16H,2-11,14,17-18H2,1H3
InChIKeyGWQTTZHHABXYIZ-UHFFFAOYSA-N
XLogP8.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.52
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-nonyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
CID 91736740
1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
CID 91736733
4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91743507
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
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of 2-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-tridecyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-tridecyl benzene-1,2-dicarboxylate (CID 91720856) is 2-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-tridecyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-tridecyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-tridecyl benzene-1,2-dicarboxylate is CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-tridecyl benzene-1,2-dicarboxylate?
The InChIKey is GWQTTZHHABXYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F7O4/c1-2-3-4-5-6-7-8-9-10-11-14-17-35-21(33)19-15-12-13-16-20(19)22(34)36-18-23(26,27)24(28,29)25(30,31)32/h12-13,15-16H,2-11,14,17-18H2,1H3.
What are the key properties of 2-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-tridecyl benzene-1,2-dicarboxylate?
2-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-tridecyl benzene-1,2-dicarboxylate has a molecular weight of 530.52 g/mol, XLogP of 8.14, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-tridecyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).