diethyl pentyl phosphate

C9H21O4P — CID 29998

IUPACdiethyl pentyl phosphate
SMILESCCCCCOP(=O)(OCC)OCC
InChIInChI=1S/C9H21O4P/c1-4-7-8-9-13-14(10,11-5-2)12-6-3/h4-9H2,1-3H3
InChIKeyITJPTURSPJESQC-UHFFFAOYSA-N
MW224.24 g/mol
LogP3.37
Rot. Bonds9

About diethyl pentyl phosphate

diethyl pentyl phosphate (PubChem CID 29998) has the molecular formula C9H21O4P and a molecular weight of 224.24 g/mol. Its IUPAC name is diethyl pentyl phosphate.

Molecular Properties

Compound Namediethyl pentyl phosphate
PubChem CID29998
Molecular FormulaC9H21O4P
Molecular Weight224.24 g/mol
Exact Mass224.12
IUPAC Namediethyl pentyl phosphate
SMILESCCCCCOP(=O)(OCC)OCC
InChIInChI=1S/C9H21O4P/c1-4-7-8-9-13-14(10,11-5-2)12-6-3/h4-9H2,1-3H3
InChIKeyITJPTURSPJESQC-UHFFFAOYSA-N
XLogP3.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tributyl Phosphate
CID 31357
Dibutyl hydrogen phosphite
CID 6327349
Dibutyl phosphate
CID 7881
Phosphoric acid, monopentyl ester
CID 61572
Phosphoric acid, trihexyl ester
CID 75666
Tripropyl phosphate
CID 10546
Diamyl amylphosphonate
CID 80880
Tripentyl phosphate
CID 75665
Phosphoric acid, dipentyl ester
CID 76589
Phosphoric acid, butyl diethyl ester
CID 75956
Dibutyl methylphosphonate
CID 16994
Dihexyl phosphate
CID 77505

Frequently Asked Questions

What is the IUPAC name of diethyl pentyl phosphate?
The IUPAC name of diethyl pentyl phosphate (CID 29998) is diethyl pentyl phosphate.
What is the SMILES notation for diethyl pentyl phosphate?
The canonical SMILES for diethyl pentyl phosphate is CCCCCOP(=O)(OCC)OCC.
What is the InChIKey of diethyl pentyl phosphate?
The InChIKey is ITJPTURSPJESQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O4P/c1-4-7-8-9-13-14(10,11-5-2)12-6-3/h4-9H2,1-3H3.
What are the key properties of diethyl pentyl phosphate?
diethyl pentyl phosphate has a molecular weight of 224.24 g/mol, XLogP of 3.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl pentyl phosphate is sourced from PubChem (CID 29998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).