ethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

C9H9F9O2 — CID 14984516

IUPACethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
SMILESCCOC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F9O2/c1-2-20-5(19)3-4-6(10,11)7(12,13)8(14,15)9(16,17)18/h2-4H2,1H3
InChIKeyMSMPYUBTQHQODZ-UHFFFAOYSA-N
MW320.15 g/mol
LogP3.80
Rot. Bonds6

About ethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

ethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate (PubChem CID 14984516) has the molecular formula C9H9F9O2 and a molecular weight of 320.15 g/mol. Its IUPAC name is ethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate.

Molecular Properties

Compound Nameethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
PubChem CID14984516
Molecular FormulaC9H9F9O2
Molecular Weight320.15 g/mol
Exact Mass320.05
IUPAC Nameethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
SMILESCCOC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F9O2/c1-2-20-5(19)3-4-6(10,11)7(12,13)8(14,15)9(16,17)18/h2-4H2,1H3
InChIKeyMSMPYUBTQHQODZ-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 53.80
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 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate?
The IUPAC name of ethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate (CID 14984516) is ethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate.
What is the SMILES notation for ethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate?
The canonical SMILES for ethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate is CCOC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate?
The InChIKey is MSMPYUBTQHQODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F9O2/c1-2-20-5(19)3-4-6(10,11)7(12,13)8(14,15)9(16,17)18/h2-4H2,1H3.
What are the key properties of ethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate?
ethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate has a molecular weight of 320.15 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate is sourced from PubChem (CID 14984516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).