ethyl 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-2-methylideneheptanoate

C10H7F11O2 — CID 19899314

IUPACethyl 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-2-methylideneheptanoate
SMILESC=C(C(=O)OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F11O2/c1-3-23-5(22)4(2)6(11,12)7(13,14)8(15,16)9(17,18)10(19,20)21/h2-3H2,1H3
InChIKeyODKHOALKRFSQHN-UHFFFAOYSA-N
MW368.14 g/mol
LogP4.21
Rot. Bonds6

About ethyl 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-2-methylideneheptanoate

ethyl 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-2-methylideneheptanoate (PubChem CID 19899314) has the molecular formula C10H7F11O2 and a molecular weight of 368.14 g/mol. Its IUPAC name is ethyl 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-2-methylideneheptanoate.

Molecular Properties

Compound Nameethyl 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-2-methylideneheptanoate
PubChem CID19899314
Molecular FormulaC10H7F11O2
Molecular Weight368.14 g/mol
Exact Mass368.03
IUPAC Nameethyl 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-2-methylideneheptanoate
SMILESC=C(C(=O)OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F11O2/c1-3-23-5(22)4(2)6(11,12)7(13,14)8(15,16)9(17,18)10(19,20)21/h2-3H2,1H3
InChIKeyODKHOALKRFSQHN-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.14
LogP ≤ 54.21
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 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-2-methylideneheptanoate?
The IUPAC name of ethyl 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-2-methylideneheptanoate (CID 19899314) is ethyl 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-2-methylideneheptanoate.
What is the SMILES notation for ethyl 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-2-methylideneheptanoate?
The canonical SMILES for ethyl 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-2-methylideneheptanoate is C=C(C(=O)OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-2-methylideneheptanoate?
The InChIKey is ODKHOALKRFSQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F11O2/c1-3-23-5(22)4(2)6(11,12)7(13,14)8(15,16)9(17,18)10(19,20)21/h2-3H2,1H3.
What are the key properties of ethyl 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-2-methylideneheptanoate?
ethyl 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-2-methylideneheptanoate has a molecular weight of 368.14 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-2-methylideneheptanoate is sourced from PubChem (CID 19899314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).