1-dimethoxyphosphoryl-3-fluoroheptan-1-one

C9H18FO4P — CID 57123835

IUPAC1-dimethoxyphosphoryl-3-fluoroheptan-1-one
SMILESCCCCC(F)CC(=O)P(=O)(OC)OC
InChIInChI=1S/C9H18FO4P/c1-4-5-6-8(10)7-9(11)15(12,13-2)14-3/h8H,4-7H2,1-3H3
InChIKeyWSADQQDOHBGAMR-UHFFFAOYSA-N
MW240.21 g/mol
LogP2.92
Rot. Bonds8

About 1-dimethoxyphosphoryl-3-fluoroheptan-1-one

1-dimethoxyphosphoryl-3-fluoroheptan-1-one (PubChem CID 57123835) has the molecular formula C9H18FO4P and a molecular weight of 240.21 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-3-fluoroheptan-1-one.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-3-fluoroheptan-1-one
PubChem CID57123835
Molecular FormulaC9H18FO4P
Molecular Weight240.21 g/mol
Exact Mass240.09
IUPAC Name1-dimethoxyphosphoryl-3-fluoroheptan-1-one
SMILESCCCCC(F)CC(=O)P(=O)(OC)OC
InChIInChI=1S/C9H18FO4P/c1-4-5-6-8(10)7-9(11)15(12,13-2)14-3/h8H,4-7H2,1-3H3
InChIKeyWSADQQDOHBGAMR-UHFFFAOYSA-N
XLogP2.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphoryl-3-fluoroheptan-1-one?
The IUPAC name of 1-dimethoxyphosphoryl-3-fluoroheptan-1-one (CID 57123835) is 1-dimethoxyphosphoryl-3-fluoroheptan-1-one.
What is the SMILES notation for 1-dimethoxyphosphoryl-3-fluoroheptan-1-one?
The canonical SMILES for 1-dimethoxyphosphoryl-3-fluoroheptan-1-one is CCCCC(F)CC(=O)P(=O)(OC)OC.
What is the InChIKey of 1-dimethoxyphosphoryl-3-fluoroheptan-1-one?
The InChIKey is WSADQQDOHBGAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FO4P/c1-4-5-6-8(10)7-9(11)15(12,13-2)14-3/h8H,4-7H2,1-3H3.
What are the key properties of 1-dimethoxyphosphoryl-3-fluoroheptan-1-one?
1-dimethoxyphosphoryl-3-fluoroheptan-1-one has a molecular weight of 240.21 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryl-3-fluoroheptan-1-one is sourced from PubChem (CID 57123835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).