ethyl (E,4S)-4-diethoxyphosphoryloxy-2-fluoropent-2-enoate

C11H20FO6P — CID 71480625

IUPACethyl (E,4S)-4-diethoxyphosphoryloxy-2-fluoropent-2-enoate
SMILESCCOC(=O)/C(F)=C\[C@H](C)OP(=O)(OCC)OCC
InChIInChI=1S/C11H20FO6P/c1-5-15-11(13)10(12)8-9(4)18-19(14,16-6-2)17-7-3/h8-9H,5-7H2,1-4H3/b10-8+/t9-/m0/s1
InChIKeyZIOTXMHPIZHESA-WKMLFNHBSA-N
MW298.25 g/mol
LogP2.99
Rot. Bonds9

About ethyl (E,4S)-4-diethoxyphosphoryloxy-2-fluoropent-2-enoate

ethyl (E,4S)-4-diethoxyphosphoryloxy-2-fluoropent-2-enoate (PubChem CID 71480625) has the molecular formula C11H20FO6P and a molecular weight of 298.25 g/mol. Its IUPAC name is ethyl (E,4S)-4-diethoxyphosphoryloxy-2-fluoropent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-diethoxyphosphoryloxy-2-fluoropent-2-enoate
PubChem CID71480625
Molecular FormulaC11H20FO6P
Molecular Weight298.25 g/mol
Exact Mass298.10
IUPAC Nameethyl (E,4S)-4-diethoxyphosphoryloxy-2-fluoropent-2-enoate
SMILESCCOC(=O)/C(F)=C\[C@H](C)OP(=O)(OCC)OCC
InChIInChI=1S/C11H20FO6P/c1-5-15-11(13)10(12)8-9(4)18-19(14,16-6-2)17-7-3/h8-9H,5-7H2,1-4H3/b10-8+/t9-/m0/s1
InChIKeyZIOTXMHPIZHESA-WKMLFNHBSA-N
XLogP2.99
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-diethoxyphosphoryloxy-2-fluoropent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-diethoxyphosphoryloxy-2-fluoropent-2-enoate (CID 71480625) is ethyl (E,4S)-4-diethoxyphosphoryloxy-2-fluoropent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-diethoxyphosphoryloxy-2-fluoropent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-diethoxyphosphoryloxy-2-fluoropent-2-enoate is CCOC(=O)/C(F)=C\[C@H](C)OP(=O)(OCC)OCC.
What is the InChIKey of ethyl (E,4S)-4-diethoxyphosphoryloxy-2-fluoropent-2-enoate?
The InChIKey is ZIOTXMHPIZHESA-WKMLFNHBSA-N. The full InChI is InChI=1S/C11H20FO6P/c1-5-15-11(13)10(12)8-9(4)18-19(14,16-6-2)17-7-3/h8-9H,5-7H2,1-4H3/b10-8+/t9-/m0/s1.
What are the key properties of ethyl (E,4S)-4-diethoxyphosphoryloxy-2-fluoropent-2-enoate?
ethyl (E,4S)-4-diethoxyphosphoryloxy-2-fluoropent-2-enoate has a molecular weight of 298.25 g/mol, XLogP of 2.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-diethoxyphosphoryloxy-2-fluoropent-2-enoate is sourced from PubChem (CID 71480625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).