diethylphosphoryl butanoate

C8H17O3P — CID 19107766

IUPACdiethylphosphoryl butanoate
SMILESCCCC(=O)OP(=O)(CC)CC
InChIInChI=1S/C8H17O3P/c1-4-7-8(9)11-12(10,5-2)6-3/h4-7H2,1-3H3
InChIKeyUCXSBEUJNIJGHE-UHFFFAOYSA-N
MW192.19 g/mol
LogP2.65
Rot. Bonds5

About diethylphosphoryl butanoate

diethylphosphoryl butanoate (PubChem CID 19107766) has the molecular formula C8H17O3P and a molecular weight of 192.19 g/mol. Its IUPAC name is diethylphosphoryl butanoate.

Molecular Properties

Compound Namediethylphosphoryl butanoate
PubChem CID19107766
Molecular FormulaC8H17O3P
Molecular Weight192.19 g/mol
Exact Mass192.09
IUPAC Namediethylphosphoryl butanoate
SMILESCCCC(=O)OP(=O)(CC)CC
InChIInChI=1S/C8H17O3P/c1-4-7-8(9)11-12(10,5-2)6-3/h4-7H2,1-3H3
InChIKeyUCXSBEUJNIJGHE-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

di(butanoyloxy)phosphoryl butanoate
CID 23615252
phosphono butanoate
CID 266
butanoyloxy(methyl)phosphinic acid
CID 174651436
phosphono butanoate;phosphoric acid
CID 175184207
[2-hydroxyethyl(methyl)phosphoryl] butanoate
CID 174856691
disodium;butanoyloxy-[[butanoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate
CID 10252021
dibutanoyl butanedioate
CID 88643975
pentanoyl phosphate
CID 149253052
di(octanoyloxy)phosphoryl octanoate
CID 57032543
ethyl (1,2-13C2)butanoate
CID 157463359
chromium;methyl butanoate
CID 174781983
sodium;butanoyl butanoate;hydride
CID 173362700

Frequently Asked Questions

What is the IUPAC name of diethylphosphoryl butanoate?
The IUPAC name of diethylphosphoryl butanoate (CID 19107766) is diethylphosphoryl butanoate.
What is the SMILES notation for diethylphosphoryl butanoate?
The canonical SMILES for diethylphosphoryl butanoate is CCCC(=O)OP(=O)(CC)CC.
What is the InChIKey of diethylphosphoryl butanoate?
The InChIKey is UCXSBEUJNIJGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O3P/c1-4-7-8(9)11-12(10,5-2)6-3/h4-7H2,1-3H3.
What are the key properties of diethylphosphoryl butanoate?
diethylphosphoryl butanoate has a molecular weight of 192.19 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethylphosphoryl butanoate is sourced from PubChem (CID 19107766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).