ethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-(4-methoxyphenyl)dec-2-enoate

C19H12F16O3 — CID 132502674

IUPACethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-(4-methoxyphenyl)dec-2-enoate
SMILESCCOC(=O)/C(=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(OC)cc1
InChIInChI=1S/C19H12F16O3/c1-3-38-12(36)10(8-4-6-9(37-2)7-5-8)11(20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)35/h4-7H,3H2,1-2H3/b11-10-
InChIKeyZRJQQIQALGWFKQ-KHPPLWFESA-N
MW592.27 g/mol
LogP7.31
Rot. Bonds10

About ethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-(4-methoxyphenyl)dec-2-enoate

ethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-(4-methoxyphenyl)dec-2-enoate (PubChem CID 132502674) has the molecular formula C19H12F16O3 and a molecular weight of 592.27 g/mol. Its IUPAC name is ethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-(4-methoxyphenyl)dec-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-(4-methoxyphenyl)dec-2-enoate
PubChem CID132502674
Molecular FormulaC19H12F16O3
Molecular Weight592.27 g/mol
Exact Mass592.05
IUPAC Nameethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-(4-methoxyphenyl)dec-2-enoate
SMILESCCOC(=O)/C(=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(OC)cc1
InChIInChI=1S/C19H12F16O3/c1-3-38-12(36)10(8-4-6-9(37-2)7-5-8)11(20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)35/h4-7H,3H2,1-2H3/b11-10-
InChIKeyZRJQQIQALGWFKQ-KHPPLWFESA-N
XLogP7.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.27
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-(4-methoxyphenyl)dec-2-enoate?
The IUPAC name of ethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-(4-methoxyphenyl)dec-2-enoate (CID 132502674) is ethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-(4-methoxyphenyl)dec-2-enoate.
What is the SMILES notation for ethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-(4-methoxyphenyl)dec-2-enoate?
The canonical SMILES for ethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-(4-methoxyphenyl)dec-2-enoate is CCOC(=O)/C(=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(OC)cc1.
What is the InChIKey of ethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-(4-methoxyphenyl)dec-2-enoate?
The InChIKey is ZRJQQIQALGWFKQ-KHPPLWFESA-N. The full InChI is InChI=1S/C19H12F16O3/c1-3-38-12(36)10(8-4-6-9(37-2)7-5-8)11(20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)35/h4-7H,3H2,1-2H3/b11-10-.
What are the key properties of ethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-(4-methoxyphenyl)dec-2-enoate?
ethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-(4-methoxyphenyl)dec-2-enoate has a molecular weight of 592.27 g/mol, XLogP of 7.31, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-(4-methoxyphenyl)dec-2-enoate is sourced from PubChem (CID 132502674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).