ethyl 9-chloro-4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononanoate

C11H9ClF12O2 — CID 14984513

IUPACethyl 9-chloro-4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononanoate
SMILESCCOC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C11H9ClF12O2/c1-2-26-5(25)3-4-6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(12,23)24/h2-4H2,1H3
InChIKeyDITYSEAYTVFEAY-UHFFFAOYSA-N
MW436.62 g/mol
LogP5.34
Rot. Bonds9

About ethyl 9-chloro-4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononanoate

ethyl 9-chloro-4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononanoate (PubChem CID 14984513) has the molecular formula C11H9ClF12O2 and a molecular weight of 436.62 g/mol. Its IUPAC name is ethyl 9-chloro-4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononanoate.

Molecular Properties

Compound Nameethyl 9-chloro-4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononanoate
PubChem CID14984513
Molecular FormulaC11H9ClF12O2
Molecular Weight436.62 g/mol
Exact Mass436.01
IUPAC Nameethyl 9-chloro-4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononanoate
SMILESCCOC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C11H9ClF12O2/c1-2-26-5(25)3-4-6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(12,23)24/h2-4H2,1H3
InChIKeyDITYSEAYTVFEAY-UHFFFAOYSA-N
XLogP5.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-chloro-4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononanoate?
The IUPAC name of ethyl 9-chloro-4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononanoate (CID 14984513) is ethyl 9-chloro-4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononanoate.
What is the SMILES notation for ethyl 9-chloro-4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononanoate?
The canonical SMILES for ethyl 9-chloro-4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononanoate is CCOC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of ethyl 9-chloro-4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononanoate?
The InChIKey is DITYSEAYTVFEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF12O2/c1-2-26-5(25)3-4-6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(12,23)24/h2-4H2,1H3.
What are the key properties of ethyl 9-chloro-4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononanoate?
ethyl 9-chloro-4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononanoate has a molecular weight of 436.62 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-chloro-4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononanoate is sourced from PubChem (CID 14984513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).