5-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1-O-(2-methoxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C25H34F12O7 — CID 21136784

IUPAC5-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1-O-(2-methoxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OCCOC)C(=O)OC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C25H34F12O7/c1-8-19(4,12-20(5,16(39)42-7)11-18(2,3)15(38)43-10-9-41-6)17(40)44-13-21(28,29)23(32,33)25(36,37)24(34,35)22(30,31)14(26)27/h14H,8-13H2,1-7H3
InChIKeyYYQNGYFVUNXRBP-UHFFFAOYSA-N
MW674.52 g/mol
LogP6.56
Rot. Bonds18

About 5-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1-O-(2-methoxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

5-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1-O-(2-methoxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 21136784) has the molecular formula C25H34F12O7 and a molecular weight of 674.52 g/mol. Its IUPAC name is 5-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1-O-(2-methoxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name5-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1-O-(2-methoxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID21136784
Molecular FormulaC25H34F12O7
Molecular Weight674.52 g/mol
Exact Mass674.21
IUPAC Name5-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1-O-(2-methoxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OCCOC)C(=O)OC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C25H34F12O7/c1-8-19(4,12-20(5,16(39)42-7)11-18(2,3)15(38)43-10-9-41-6)17(40)44-13-21(28,29)23(32,33)25(36,37)24(34,35)22(30,31)14(26)27/h14H,8-13H2,1-7H3
InChIKeyYYQNGYFVUNXRBP-UHFFFAOYSA-N
XLogP6.56
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.52
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1-O-(2-methoxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 5-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1-O-(2-methoxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 21136784) is 5-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1-O-(2-methoxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 5-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1-O-(2-methoxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 5-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1-O-(2-methoxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(C)(CC(C)(C)C(=O)OCCOC)C(=O)OC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 5-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1-O-(2-methoxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is YYQNGYFVUNXRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F12O7/c1-8-19(4,12-20(5,16(39)42-7)11-18(2,3)15(38)43-10-9-41-6)17(40)44-13-21(28,29)23(32,33)25(36,37)24(34,35)22(30,31)14(26)27/h14H,8-13H2,1-7H3.
What are the key properties of 5-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1-O-(2-methoxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
5-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1-O-(2-methoxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 674.52 g/mol, XLogP of 6.56, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1-O-(2-methoxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 21136784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).