ethyl 2-ethylidene-3,3,4,4,5,5,6,6,6-nonafluorohexanoate

C10H9F9O2 — CID 139463176

IUPACethyl 2-ethylidene-3,3,4,4,5,5,6,6,6-nonafluorohexanoate
SMILESCC=C(C(=O)OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F9O2/c1-3-5(6(20)21-4-2)7(11,12)8(13,14)9(15,16)10(17,18)19/h3H,4H2,1-2H3
InChIKeySSUYCBPSVCRNON-UHFFFAOYSA-N
MW332.16 g/mol
LogP3.96
Rot. Bonds5

About ethyl 2-ethylidene-3,3,4,4,5,5,6,6,6-nonafluorohexanoate

ethyl 2-ethylidene-3,3,4,4,5,5,6,6,6-nonafluorohexanoate (PubChem CID 139463176) has the molecular formula C10H9F9O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is ethyl 2-ethylidene-3,3,4,4,5,5,6,6,6-nonafluorohexanoate.

Molecular Properties

Compound Nameethyl 2-ethylidene-3,3,4,4,5,5,6,6,6-nonafluorohexanoate
PubChem CID139463176
Molecular FormulaC10H9F9O2
Molecular Weight332.16 g/mol
Exact Mass332.05
IUPAC Nameethyl 2-ethylidene-3,3,4,4,5,5,6,6,6-nonafluorohexanoate
SMILESCC=C(C(=O)OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F9O2/c1-3-5(6(20)21-4-2)7(11,12)8(13,14)9(15,16)10(17,18)19/h3H,4H2,1-2H3
InChIKeySSUYCBPSVCRNON-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylidene-3,3,4,4,5,5,6,6,6-nonafluorohexanoate?
The IUPAC name of ethyl 2-ethylidene-3,3,4,4,5,5,6,6,6-nonafluorohexanoate (CID 139463176) is ethyl 2-ethylidene-3,3,4,4,5,5,6,6,6-nonafluorohexanoate.
What is the SMILES notation for ethyl 2-ethylidene-3,3,4,4,5,5,6,6,6-nonafluorohexanoate?
The canonical SMILES for ethyl 2-ethylidene-3,3,4,4,5,5,6,6,6-nonafluorohexanoate is CC=C(C(=O)OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-ethylidene-3,3,4,4,5,5,6,6,6-nonafluorohexanoate?
The InChIKey is SSUYCBPSVCRNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F9O2/c1-3-5(6(20)21-4-2)7(11,12)8(13,14)9(15,16)10(17,18)19/h3H,4H2,1-2H3.
What are the key properties of ethyl 2-ethylidene-3,3,4,4,5,5,6,6,6-nonafluorohexanoate?
ethyl 2-ethylidene-3,3,4,4,5,5,6,6,6-nonafluorohexanoate has a molecular weight of 332.16 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylidene-3,3,4,4,5,5,6,6,6-nonafluorohexanoate is sourced from PubChem (CID 139463176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).