3-[diethoxyphosphoryl(difluoro)methyl]pent-4-enal

C10H17F2O4P — CID 11437150

IUPAC3-[diethoxyphosphoryl(difluoro)methyl]pent-4-enal
SMILESC=CC(CC=O)C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C10H17F2O4P/c1-4-9(7-8-13)10(11,12)17(14,15-5-2)16-6-3/h4,8-9H,1,5-7H2,2-3H3
InChIKeyLYTOATZUUZYPCL-UHFFFAOYSA-N
MW270.21 g/mol
LogP3.24
Rot. Bonds9

About 3-[diethoxyphosphoryl(difluoro)methyl]pent-4-enal

3-[diethoxyphosphoryl(difluoro)methyl]pent-4-enal (PubChem CID 11437150) has the molecular formula C10H17F2O4P and a molecular weight of 270.21 g/mol. Its IUPAC name is 3-[diethoxyphosphoryl(difluoro)methyl]pent-4-enal.

Molecular Properties

Compound Name3-[diethoxyphosphoryl(difluoro)methyl]pent-4-enal
PubChem CID11437150
Molecular FormulaC10H17F2O4P
Molecular Weight270.21 g/mol
Exact Mass270.08
IUPAC Name3-[diethoxyphosphoryl(difluoro)methyl]pent-4-enal
SMILESC=CC(CC=O)C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C10H17F2O4P/c1-4-9(7-8-13)10(11,12)17(14,15-5-2)16-6-3/h4,8-9H,1,5-7H2,2-3H3
InChIKeyLYTOATZUUZYPCL-UHFFFAOYSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[diethoxyphosphoryl(difluoro)methyl]pent-4-enal?
The IUPAC name of 3-[diethoxyphosphoryl(difluoro)methyl]pent-4-enal (CID 11437150) is 3-[diethoxyphosphoryl(difluoro)methyl]pent-4-enal.
What is the SMILES notation for 3-[diethoxyphosphoryl(difluoro)methyl]pent-4-enal?
The canonical SMILES for 3-[diethoxyphosphoryl(difluoro)methyl]pent-4-enal is C=CC(CC=O)C(F)(F)P(=O)(OCC)OCC.
What is the InChIKey of 3-[diethoxyphosphoryl(difluoro)methyl]pent-4-enal?
The InChIKey is LYTOATZUUZYPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2O4P/c1-4-9(7-8-13)10(11,12)17(14,15-5-2)16-6-3/h4,8-9H,1,5-7H2,2-3H3.
What are the key properties of 3-[diethoxyphosphoryl(difluoro)methyl]pent-4-enal?
3-[diethoxyphosphoryl(difluoro)methyl]pent-4-enal has a molecular weight of 270.21 g/mol, XLogP of 3.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diethoxyphosphoryl(difluoro)methyl]pent-4-enal is sourced from PubChem (CID 11437150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).