2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl octanoate

C15H18F12O2 — CID 541292

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl octanoate
SMILESCCCCCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H18F12O2/c1-2-3-4-5-6-7-9(28)29-8-11(18,19)13(22,23)15(26,27)14(24,25)12(20,21)10(16)17/h10H,2-8H2,1H3
InChIKeyZBQGYLOCTOSSHS-UHFFFAOYSA-N
MW458.28 g/mol
LogP6.33
Rot. Bonds13

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl octanoate

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl octanoate (PubChem CID 541292) has the molecular formula C15H18F12O2 and a molecular weight of 458.28 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl octanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl octanoate
PubChem CID541292
Molecular FormulaC15H18F12O2
Molecular Weight458.28 g/mol
Exact Mass458.11
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl octanoate
SMILESCCCCCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H18F12O2/c1-2-3-4-5-6-7-9(28)29-8-11(18,19)13(22,23)15(26,27)14(24,25)12(20,21)10(16)17/h10H,2-8H2,1H3
InChIKeyZBQGYLOCTOSSHS-UHFFFAOYSA-N
XLogP6.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.28
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl octanoate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl octanoate (CID 541292) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl octanoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl octanoate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl octanoate is CCCCCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl octanoate?
The InChIKey is ZBQGYLOCTOSSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F12O2/c1-2-3-4-5-6-7-9(28)29-8-11(18,19)13(22,23)15(26,27)14(24,25)12(20,21)10(16)17/h10H,2-8H2,1H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl octanoate?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl octanoate has a molecular weight of 458.28 g/mol, XLogP of 6.33, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl octanoate is sourced from PubChem (CID 541292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).