diethyl pent-1-enyl phosphate

C9H19O4P — CID 134856171

IUPACdiethyl pent-1-enyl phosphate
SMILESCCCC=COP(=O)(OCC)OCC
InChIInChI=1S/C9H19O4P/c1-4-7-8-9-13-14(10,11-5-2)12-6-3/h8-9H,4-7H2,1-3H3
InChIKeyBGGPHDNKUPCYFV-UHFFFAOYSA-N
MW222.22 g/mol
LogP3.50
Rot. Bonds8

About diethyl pent-1-enyl phosphate

diethyl pent-1-enyl phosphate (PubChem CID 134856171) has the molecular formula C9H19O4P and a molecular weight of 222.22 g/mol. Its IUPAC name is diethyl pent-1-enyl phosphate.

Molecular Properties

Compound Namediethyl pent-1-enyl phosphate
PubChem CID134856171
Molecular FormulaC9H19O4P
Molecular Weight222.22 g/mol
Exact Mass222.10
IUPAC Namediethyl pent-1-enyl phosphate
SMILESCCCC=COP(=O)(OCC)OCC
InChIInChI=1S/C9H19O4P/c1-4-7-8-9-13-14(10,11-5-2)12-6-3/h8-9H,4-7H2,1-3H3
InChIKeyBGGPHDNKUPCYFV-UHFFFAOYSA-N
XLogP3.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl pent-1-enyl phosphate?
The IUPAC name of diethyl pent-1-enyl phosphate (CID 134856171) is diethyl pent-1-enyl phosphate.
What is the SMILES notation for diethyl pent-1-enyl phosphate?
The canonical SMILES for diethyl pent-1-enyl phosphate is CCCC=COP(=O)(OCC)OCC.
What is the InChIKey of diethyl pent-1-enyl phosphate?
The InChIKey is BGGPHDNKUPCYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O4P/c1-4-7-8-9-13-14(10,11-5-2)12-6-3/h8-9H,4-7H2,1-3H3.
What are the key properties of diethyl pent-1-enyl phosphate?
diethyl pent-1-enyl phosphate has a molecular weight of 222.22 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl pent-1-enyl phosphate is sourced from PubChem (CID 134856171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).