ethyl (2Z,4Z)-6,6,7,7,8,8,8-heptafluoro-2-formamido-5-hydroxyocta-2,4-dienoate

C11H10F7NO4 — CID 71501570

IUPACethyl (2Z,4Z)-6,6,7,7,8,8,8-heptafluoro-2-formamido-5-hydroxyocta-2,4-dienoate
SMILESCCOC(=O)/C(=C/C=C(\O)C(F)(F)C(F)(F)C(F)(F)F)NC=O
InChIInChI=1S/C11H10F7NO4/c1-2-23-8(22)6(19-5-20)3-4-7(21)9(12,13)10(14,15)11(16,17)18/h3-5,21H,2H2,1H3,(H,19,20)/b6-3-,7-4-
InChIKeySESNRUFSHPUMAI-VKOMYYDGSA-N
MW353.19 g/mol
LogP2.45
Rot. Bonds7

About ethyl (2Z,4Z)-6,6,7,7,8,8,8-heptafluoro-2-formamido-5-hydroxyocta-2,4-dienoate

ethyl (2Z,4Z)-6,6,7,7,8,8,8-heptafluoro-2-formamido-5-hydroxyocta-2,4-dienoate (PubChem CID 71501570) has the molecular formula C11H10F7NO4 and a molecular weight of 353.19 g/mol. Its IUPAC name is ethyl (2Z,4Z)-6,6,7,7,8,8,8-heptafluoro-2-formamido-5-hydroxyocta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4Z)-6,6,7,7,8,8,8-heptafluoro-2-formamido-5-hydroxyocta-2,4-dienoate
PubChem CID71501570
Molecular FormulaC11H10F7NO4
Molecular Weight353.19 g/mol
Exact Mass353.05
IUPAC Nameethyl (2Z,4Z)-6,6,7,7,8,8,8-heptafluoro-2-formamido-5-hydroxyocta-2,4-dienoate
SMILESCCOC(=O)/C(=C/C=C(\O)C(F)(F)C(F)(F)C(F)(F)F)NC=O
InChIInChI=1S/C11H10F7NO4/c1-2-23-8(22)6(19-5-20)3-4-7(21)9(12,13)10(14,15)11(16,17)18/h3-5,21H,2H2,1H3,(H,19,20)/b6-3-,7-4-
InChIKeySESNRUFSHPUMAI-VKOMYYDGSA-N
XLogP2.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4Z)-6,6,7,7,8,8,8-heptafluoro-2-formamido-5-hydroxyocta-2,4-dienoate?
The IUPAC name of ethyl (2Z,4Z)-6,6,7,7,8,8,8-heptafluoro-2-formamido-5-hydroxyocta-2,4-dienoate (CID 71501570) is ethyl (2Z,4Z)-6,6,7,7,8,8,8-heptafluoro-2-formamido-5-hydroxyocta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4Z)-6,6,7,7,8,8,8-heptafluoro-2-formamido-5-hydroxyocta-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4Z)-6,6,7,7,8,8,8-heptafluoro-2-formamido-5-hydroxyocta-2,4-dienoate is CCOC(=O)/C(=C/C=C(\O)C(F)(F)C(F)(F)C(F)(F)F)NC=O.
What is the InChIKey of ethyl (2Z,4Z)-6,6,7,7,8,8,8-heptafluoro-2-formamido-5-hydroxyocta-2,4-dienoate?
The InChIKey is SESNRUFSHPUMAI-VKOMYYDGSA-N. The full InChI is InChI=1S/C11H10F7NO4/c1-2-23-8(22)6(19-5-20)3-4-7(21)9(12,13)10(14,15)11(16,17)18/h3-5,21H,2H2,1H3,(H,19,20)/b6-3-,7-4-.
What are the key properties of ethyl (2Z,4Z)-6,6,7,7,8,8,8-heptafluoro-2-formamido-5-hydroxyocta-2,4-dienoate?
ethyl (2Z,4Z)-6,6,7,7,8,8,8-heptafluoro-2-formamido-5-hydroxyocta-2,4-dienoate has a molecular weight of 353.19 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4Z)-6,6,7,7,8,8,8-heptafluoro-2-formamido-5-hydroxyocta-2,4-dienoate is sourced from PubChem (CID 71501570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).