(E)-1-dimethoxyphosphoryl-3-fluorohept-3-en-2-one

C9H16FO4P — CID 89415689

IUPAC(E)-1-dimethoxyphosphoryl-3-fluorohept-3-en-2-one
SMILESCCC/C=C(/F)C(=O)CP(=O)(OC)OC
InChIInChI=1S/C9H16FO4P/c1-4-5-6-8(10)9(11)7-15(12,13-2)14-3/h6H,4-5,7H2,1-3H3/b8-6+
InChIKeyLPGKEDBGGQCXEA-SOFGYWHQSA-N
MW238.19 g/mol
LogP2.69
Rot. Bonds7

About (E)-1-dimethoxyphosphoryl-3-fluorohept-3-en-2-one

(E)-1-dimethoxyphosphoryl-3-fluorohept-3-en-2-one (PubChem CID 89415689) has the molecular formula C9H16FO4P and a molecular weight of 238.19 g/mol. Its IUPAC name is (E)-1-dimethoxyphosphoryl-3-fluorohept-3-en-2-one.

Molecular Properties

Compound Name(E)-1-dimethoxyphosphoryl-3-fluorohept-3-en-2-one
PubChem CID89415689
Molecular FormulaC9H16FO4P
Molecular Weight238.19 g/mol
Exact Mass238.08
IUPAC Name(E)-1-dimethoxyphosphoryl-3-fluorohept-3-en-2-one
SMILESCCC/C=C(/F)C(=O)CP(=O)(OC)OC
InChIInChI=1S/C9H16FO4P/c1-4-5-6-8(10)9(11)7-15(12,13-2)14-3/h6H,4-5,7H2,1-3H3/b8-6+
InChIKeyLPGKEDBGGQCXEA-SOFGYWHQSA-N
XLogP2.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'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 (E)-1-dimethoxyphosphoryl-3-fluorohept-3-en-2-one?
The IUPAC name of (E)-1-dimethoxyphosphoryl-3-fluorohept-3-en-2-one (CID 89415689) is (E)-1-dimethoxyphosphoryl-3-fluorohept-3-en-2-one.
What is the SMILES notation for (E)-1-dimethoxyphosphoryl-3-fluorohept-3-en-2-one?
The canonical SMILES for (E)-1-dimethoxyphosphoryl-3-fluorohept-3-en-2-one is CCC/C=C(/F)C(=O)CP(=O)(OC)OC.
What is the InChIKey of (E)-1-dimethoxyphosphoryl-3-fluorohept-3-en-2-one?
The InChIKey is LPGKEDBGGQCXEA-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H16FO4P/c1-4-5-6-8(10)9(11)7-15(12,13-2)14-3/h6H,4-5,7H2,1-3H3/b8-6+.
What are the key properties of (E)-1-dimethoxyphosphoryl-3-fluorohept-3-en-2-one?
(E)-1-dimethoxyphosphoryl-3-fluorohept-3-en-2-one has a molecular weight of 238.19 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-dimethoxyphosphoryl-3-fluorohept-3-en-2-one is sourced from PubChem (CID 89415689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).