2,2,3,3,4,4,4-heptafluorobutyl 2,6,10,14-tetramethylpentadecanoate

C23H39F7O2 — CID 91693683

IUPAC2,2,3,3,4,4,4-heptafluorobutyl 2,6,10,14-tetramethylpentadecanoate
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H39F7O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)20(31)32-15-21(24,25)22(26,27)23(28,29)30/h16-19H,6-15H2,1-5H3
InChIKeyIBMJFUORKYHXOY-UHFFFAOYSA-N
MW480.55 g/mol
LogP8.44
Rot. Bonds16

About 2,2,3,3,4,4,4-heptafluorobutyl 2,6,10,14-tetramethylpentadecanoate

2,2,3,3,4,4,4-heptafluorobutyl 2,6,10,14-tetramethylpentadecanoate (PubChem CID 91693683) has the molecular formula C23H39F7O2 and a molecular weight of 480.55 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 2,6,10,14-tetramethylpentadecanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl 2,6,10,14-tetramethylpentadecanoate
PubChem CID91693683
Molecular FormulaC23H39F7O2
Molecular Weight480.55 g/mol
Exact Mass480.28
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl 2,6,10,14-tetramethylpentadecanoate
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H39F7O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)20(31)32-15-21(24,25)22(26,27)23(28,29)30/h16-19H,6-15H2,1-5H3
InChIKeyIBMJFUORKYHXOY-UHFFFAOYSA-N
XLogP8.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2,6,10,14-tetramethylpentadecanoate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2,6,10,14-tetramethylpentadecanoate (CID 91693683) is 2,2,3,3,4,4,4-heptafluorobutyl 2,6,10,14-tetramethylpentadecanoate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 2,6,10,14-tetramethylpentadecanoate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 2,6,10,14-tetramethylpentadecanoate is CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl 2,6,10,14-tetramethylpentadecanoate?
The InChIKey is IBMJFUORKYHXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39F7O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)20(31)32-15-21(24,25)22(26,27)23(28,29)30/h16-19H,6-15H2,1-5H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl 2,6,10,14-tetramethylpentadecanoate?
2,2,3,3,4,4,4-heptafluorobutyl 2,6,10,14-tetramethylpentadecanoate has a molecular weight of 480.55 g/mol, XLogP of 8.44, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl 2,6,10,14-tetramethylpentadecanoate is sourced from PubChem (CID 91693683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).