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

C12H6F16O2 — CID 10983746

IUPACethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-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
InChIInChI=1S/C12H6F16O2/c1-2-30-5(29)3-4(13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)28/h3H,2H2,1H3/b4-3-
InChIKeyIAENCFFDZANWMO-ARJAWSKDSA-N
MW486.15 g/mol
LogP5.78
Rot. Bonds8

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

ethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoate (PubChem CID 10983746) has the molecular formula C12H6F16O2 and a molecular weight of 486.15 g/mol. Its IUPAC name is ethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoate
PubChem CID10983746
Molecular FormulaC12H6F16O2
Molecular Weight486.15 g/mol
Exact Mass486.01
IUPAC Nameethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-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
InChIInChI=1S/C12H6F16O2/c1-2-30-5(29)3-4(13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)28/h3H,2H2,1H3/b4-3-
InChIKeyIAENCFFDZANWMO-ARJAWSKDSA-N
XLogP5.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.15
LogP ≤ 55.78
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 (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoate?
The IUPAC name of ethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoate (CID 10983746) is ethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-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-hexadecafluorodec-2-enoate?
The canonical SMILES for ethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-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.
What is the InChIKey of ethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoate?
The InChIKey is IAENCFFDZANWMO-ARJAWSKDSA-N. The full InChI is InChI=1S/C12H6F16O2/c1-2-30-5(29)3-4(13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)28/h3H,2H2,1H3/b4-3-.
What are the key properties of ethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoate?
ethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoate has a molecular weight of 486.15 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 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-hexadecafluorodec-2-enoate is sourced from PubChem (CID 10983746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).