ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate

C14H9F17O2 — CID 139463170

IUPACethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate
SMILESCC=C(C(=O)OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H9F17O2/c1-3-5(6(32)33-4-2)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h3H,4H2,1-2H3
InChIKeyQEIQSQBXRVWQHK-UHFFFAOYSA-N
MW532.19 g/mol
LogP6.51
Rot. Bonds9

About ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate

ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate (PubChem CID 139463170) has the molecular formula C14H9F17O2 and a molecular weight of 532.19 g/mol. Its IUPAC name is ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate.

Molecular Properties

Compound Nameethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate
PubChem CID139463170
Molecular FormulaC14H9F17O2
Molecular Weight532.19 g/mol
Exact Mass532.03
IUPAC Nameethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate
SMILESCC=C(C(=O)OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H9F17O2/c1-3-5(6(32)33-4-2)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h3H,4H2,1-2H3
InChIKeyQEIQSQBXRVWQHK-UHFFFAOYSA-N
XLogP6.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.19
LogP ≤ 56.51
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-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate?
The IUPAC name of ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate (CID 139463170) is ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate.
What is the SMILES notation for ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate?
The canonical SMILES for ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate is CC=C(C(=O)OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate?
The InChIKey is QEIQSQBXRVWQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F17O2/c1-3-5(6(32)33-4-2)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h3H,4H2,1-2H3.
What are the key properties of ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate?
ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate has a molecular weight of 532.19 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate is sourced from PubChem (CID 139463170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).