ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate

C10H7F13O2 — CID 11133252

IUPACethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate
SMILESCCOC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F13O2/c1-2-25-4(24)3-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2-3H2,1H3
InChIKeyKJFUHDMIAMFMPU-UHFFFAOYSA-N
MW406.14 g/mol
LogP4.68
Rot. Bonds7

About ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate

ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate (PubChem CID 11133252) has the molecular formula C10H7F13O2 and a molecular weight of 406.14 g/mol. Its IUPAC name is ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate.

Molecular Properties

Compound Nameethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate
PubChem CID11133252
Molecular FormulaC10H7F13O2
Molecular Weight406.14 g/mol
Exact Mass406.02
IUPAC Nameethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate
SMILESCCOC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F13O2/c1-2-25-4(24)3-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2-3H2,1H3
InChIKeyKJFUHDMIAMFMPU-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.14
LogP ≤ 54.68
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 ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate?
The IUPAC name of ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate (CID 11133252) is ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate.
What is the SMILES notation for ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate?
The canonical SMILES for ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate is CCOC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate?
The InChIKey is KJFUHDMIAMFMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F13O2/c1-2-25-4(24)3-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2-3H2,1H3.
What are the key properties of ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate?
ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate has a molecular weight of 406.14 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate is sourced from PubChem (CID 11133252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).