ethyl (E)-8-chloro-3,4,4,5,5,6,6,7,7,8,8-undecafluorooct-2-enoate

C10H6ClF11O2 — CID 10916443

IUPACethyl (E)-8-chloro-3,4,4,5,5,6,6,7,7,8,8-undecafluorooct-2-enoate
SMILESCCOC(=O)/C=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C10H6ClF11O2/c1-2-24-5(23)3-4(12)6(13,14)7(15,16)8(17,18)9(19,20)10(11,21)22/h3H,2H2,1H3/b4-3+
InChIKeyYLPZUCKELAUBQC-ONEGZZNKSA-N
MW402.59 g/mol
LogP4.78
Rot. Bonds7

About ethyl (E)-8-chloro-3,4,4,5,5,6,6,7,7,8,8-undecafluorooct-2-enoate

ethyl (E)-8-chloro-3,4,4,5,5,6,6,7,7,8,8-undecafluorooct-2-enoate (PubChem CID 10916443) has the molecular formula C10H6ClF11O2 and a molecular weight of 402.59 g/mol. Its IUPAC name is ethyl (E)-8-chloro-3,4,4,5,5,6,6,7,7,8,8-undecafluorooct-2-enoate.

Molecular Properties

Compound Nameethyl (E)-8-chloro-3,4,4,5,5,6,6,7,7,8,8-undecafluorooct-2-enoate
PubChem CID10916443
Molecular FormulaC10H6ClF11O2
Molecular Weight402.59 g/mol
Exact Mass401.99
IUPAC Nameethyl (E)-8-chloro-3,4,4,5,5,6,6,7,7,8,8-undecafluorooct-2-enoate
SMILESCCOC(=O)/C=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C10H6ClF11O2/c1-2-24-5(23)3-4(12)6(13,14)7(15,16)8(17,18)9(19,20)10(11,21)22/h3H,2H2,1H3/b4-3+
InChIKeyYLPZUCKELAUBQC-ONEGZZNKSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 526468
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-8-chloro-3,4,4,5,5,6,6,7,7,8,8-undecafluorooct-2-enoate?
The IUPAC name of ethyl (E)-8-chloro-3,4,4,5,5,6,6,7,7,8,8-undecafluorooct-2-enoate (CID 10916443) is ethyl (E)-8-chloro-3,4,4,5,5,6,6,7,7,8,8-undecafluorooct-2-enoate.
What is the SMILES notation for ethyl (E)-8-chloro-3,4,4,5,5,6,6,7,7,8,8-undecafluorooct-2-enoate?
The canonical SMILES for ethyl (E)-8-chloro-3,4,4,5,5,6,6,7,7,8,8-undecafluorooct-2-enoate is CCOC(=O)/C=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of ethyl (E)-8-chloro-3,4,4,5,5,6,6,7,7,8,8-undecafluorooct-2-enoate?
The InChIKey is YLPZUCKELAUBQC-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H6ClF11O2/c1-2-24-5(23)3-4(12)6(13,14)7(15,16)8(17,18)9(19,20)10(11,21)22/h3H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-8-chloro-3,4,4,5,5,6,6,7,7,8,8-undecafluorooct-2-enoate?
ethyl (E)-8-chloro-3,4,4,5,5,6,6,7,7,8,8-undecafluorooct-2-enoate has a molecular weight of 402.59 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-8-chloro-3,4,4,5,5,6,6,7,7,8,8-undecafluorooct-2-enoate is sourced from PubChem (CID 10916443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).