1-O-heptyl 4-O-(2,2,3,4,4,4-hexafluorobutyl) benzene-1,4-dicarboxylate

C19H22F6O4 — CID 91742160

IUPAC1-O-heptyl 4-O-(2,2,3,4,4,4-hexafluorobutyl) benzene-1,4-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccc(C(=O)OCC(F)(F)C(F)C(F)(F)F)cc1
InChIInChI=1S/C19H22F6O4/c1-2-3-4-5-6-11-28-15(26)13-7-9-14(10-8-13)16(27)29-12-18(21,22)17(20)19(23,24)25/h7-10,17H,2-6,11-12H2,1H3
InChIKeyDHUCEWFZXGWHCK-UHFFFAOYSA-N
MW428.37 g/mol
LogP5.51
Rot. Bonds11

About 1-O-heptyl 4-O-(2,2,3,4,4,4-hexafluorobutyl) benzene-1,4-dicarboxylate

1-O-heptyl 4-O-(2,2,3,4,4,4-hexafluorobutyl) benzene-1,4-dicarboxylate (PubChem CID 91742160) has the molecular formula C19H22F6O4 and a molecular weight of 428.37 g/mol. Its IUPAC name is 1-O-heptyl 4-O-(2,2,3,4,4,4-hexafluorobutyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-heptyl 4-O-(2,2,3,4,4,4-hexafluorobutyl) benzene-1,4-dicarboxylate
PubChem CID91742160
Molecular FormulaC19H22F6O4
Molecular Weight428.37 g/mol
Exact Mass428.14
IUPAC Name1-O-heptyl 4-O-(2,2,3,4,4,4-hexafluorobutyl) benzene-1,4-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccc(C(=O)OCC(F)(F)C(F)C(F)(F)F)cc1
InChIInChI=1S/C19H22F6O4/c1-2-3-4-5-6-11-28-15(26)13-7-9-14(10-8-13)16(27)29-12-18(21,22)17(20)19(23,24)25/h7-10,17H,2-6,11-12H2,1H3
InChIKeyDHUCEWFZXGWHCK-UHFFFAOYSA-N
XLogP5.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.37
LogP ≤ 55.51
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

1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91738574
1-O-hexyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736771
1-O-nonyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736767
1-O-octadecyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate
CID 91741597
1-O-heptyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate
CID 91740717
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate
CID 91739649
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91743507
2,2,3,3-tetrafluoropropyl 4-(4-butoxyphenyl)benzoate
CID 21180058
hexyl benzoate
CID 23235

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 4-O-(2,2,3,4,4,4-hexafluorobutyl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-heptyl 4-O-(2,2,3,4,4,4-hexafluorobutyl) benzene-1,4-dicarboxylate (CID 91742160) is 1-O-heptyl 4-O-(2,2,3,4,4,4-hexafluorobutyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-heptyl 4-O-(2,2,3,4,4,4-hexafluorobutyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-heptyl 4-O-(2,2,3,4,4,4-hexafluorobutyl) benzene-1,4-dicarboxylate is CCCCCCCOC(=O)c1ccc(C(=O)OCC(F)(F)C(F)C(F)(F)F)cc1.
What is the InChIKey of 1-O-heptyl 4-O-(2,2,3,4,4,4-hexafluorobutyl) benzene-1,4-dicarboxylate?
The InChIKey is DHUCEWFZXGWHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6O4/c1-2-3-4-5-6-11-28-15(26)13-7-9-14(10-8-13)16(27)29-12-18(21,22)17(20)19(23,24)25/h7-10,17H,2-6,11-12H2,1H3.
What are the key properties of 1-O-heptyl 4-O-(2,2,3,4,4,4-hexafluorobutyl) benzene-1,4-dicarboxylate?
1-O-heptyl 4-O-(2,2,3,4,4,4-hexafluorobutyl) benzene-1,4-dicarboxylate has a molecular weight of 428.37 g/mol, XLogP of 5.51, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 4-O-(2,2,3,4,4,4-hexafluorobutyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 91742160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).