Phosphoric acid, butyl diethyl ester

C8H19O4P — CID 75956

IUPACbutyl diethyl phosphate
SMILESCCCCOP(=O)(OCC)OCC
InChIInChI=1S/C8H19O4P/c1-4-7-8-12-13(9,10-5-2)11-6-3/h4-8H2,1-3H3
InChIKeyDWSYMNWJOYKKCK-UHFFFAOYSA-N
MW210.21 g/mol
LogP1.70
Rot. Bonds8

About Phosphoric acid, butyl diethyl ester

Phosphoric acid, butyl diethyl ester (PubChem CID 75956) has the molecular formula C8H19O4P and a molecular weight of 210.21 g/mol. Its IUPAC name is butyl diethyl phosphate.

Molecular Properties

Compound NamePhosphoric acid, butyl diethyl ester
PubChem CID75956
Molecular FormulaC8H19O4P
Molecular Weight210.21 g/mol
Exact Mass210.10
IUPAC Namebutyl diethyl phosphate
SMILESCCCCOP(=O)(OCC)OCC
InChIInChI=1S/C8H19O4P/c1-4-7-8-12-13(9,10-5-2)11-6-3/h4-8H2,1-3H3
InChIKeyDWSYMNWJOYKKCK-UHFFFAOYSA-N
XLogP1.70
TPSA44.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity150

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 51.70
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

Tetraethyl Pyrophosphate
CID 7873
Tributyl Phosphate
CID 31357
Triisobutyl phosphate
CID 31355
Dibutyl hydrogen phosphite
CID 6327349
Dibutyl phosphate
CID 7881
Dibutyl butylphosphonate
CID 6539
Tributyl phosphite
CID 7623
Diphosphoric acid, tetrabutyl ester
CID 73861
Monobutyl phosphate
CID 15389
Tetraethyl methylenediphosphonate
CID 15455
Tripentyl phosphate
CID 75665
Triisopropyl phosphate
CID 68188

Frequently Asked Questions

What is the IUPAC name of Phosphoric acid, butyl diethyl ester?
The IUPAC name of Phosphoric acid, butyl diethyl ester (CID 75956) is butyl diethyl phosphate.
What is the SMILES notation for Phosphoric acid, butyl diethyl ester?
The canonical SMILES for Phosphoric acid, butyl diethyl ester is CCCCOP(=O)(OCC)OCC.
What is the InChIKey of Phosphoric acid, butyl diethyl ester?
The InChIKey is DWSYMNWJOYKKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O4P/c1-4-7-8-12-13(9,10-5-2)11-6-3/h4-8H2,1-3H3.
What are the key properties of Phosphoric acid, butyl diethyl ester?
Phosphoric acid, butyl diethyl ester has a molecular weight of 210.21 g/mol, XLogP of 1.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Phosphoric acid, butyl diethyl ester is sourced from PubChem (CID 75956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).