methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate

C7H3F11O2 — CID 526464

IUPACmethyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
SMILESCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H3F11O2/c1-20-2(19)3(8,9)4(10,11)5(12,13)6(14,15)7(16,17)18/h1H3
InChIKeyNJXMLQHJFDKLKL-UHFFFAOYSA-N
MW328.08 g/mol
LogP3.26
Rot. Bonds4

About methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate

methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate (PubChem CID 526464) has the molecular formula C7H3F11O2 and a molecular weight of 328.08 g/mol. Its IUPAC name is methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate.

Molecular Properties

Compound Namemethyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
PubChem CID526464
Molecular FormulaC7H3F11O2
Molecular Weight328.08 g/mol
Exact Mass328.00
IUPAC Namemethyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
SMILESCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H3F11O2/c1-20-2(19)3(8,9)4(10,11)5(12,13)6(14,15)7(16,17)18/h1H3
InChIKeyNJXMLQHJFDKLKL-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.08
LogP ≤ 53.26
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 methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate?
The IUPAC name of methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate (CID 526464) is methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate.
What is the SMILES notation for methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate?
The canonical SMILES for methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate is COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate?
The InChIKey is NJXMLQHJFDKLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F11O2/c1-20-2(19)3(8,9)4(10,11)5(12,13)6(14,15)7(16,17)18/h1H3.
What are the key properties of methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate?
methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate has a molecular weight of 328.08 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate is sourced from PubChem (CID 526464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).