[2-hydroxyethyl(methyl)phosphoryl] butanoate

C7H15O4P — CID 174856691

IUPAC[2-hydroxyethyl(methyl)phosphoryl] butanoate
SMILESCCCC(=O)OP(C)(=O)CCO
InChIInChI=1S/C7H15O4P/c1-3-4-7(9)11-12(2,10)6-5-8/h8H,3-6H2,1-2H3
InChIKeyTUGWHAPSVJZCLI-UHFFFAOYSA-N
MW194.17 g/mol
LogP1.23
Rot. Bonds5

About [2-hydroxyethyl(methyl)phosphoryl] butanoate

[2-hydroxyethyl(methyl)phosphoryl] butanoate (PubChem CID 174856691) has the molecular formula C7H15O4P and a molecular weight of 194.17 g/mol. Its IUPAC name is [2-hydroxyethyl(methyl)phosphoryl] butanoate.

Molecular Properties

Compound Name[2-hydroxyethyl(methyl)phosphoryl] butanoate
PubChem CID174856691
Molecular FormulaC7H15O4P
Molecular Weight194.17 g/mol
Exact Mass194.07
IUPAC Name[2-hydroxyethyl(methyl)phosphoryl] butanoate
SMILESCCCC(=O)OP(C)(=O)CCO
InChIInChI=1S/C7H15O4P/c1-3-4-7(9)11-12(2,10)6-5-8/h8H,3-6H2,1-2H3
InChIKeyTUGWHAPSVJZCLI-UHFFFAOYSA-N
XLogP1.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butanoyloxy(methyl)phosphinic acid
CID 174651436
di(butanoyloxy)phosphoryl butanoate
CID 23615252
phosphono butanoate
CID 266
diethylphosphoryl butanoate
CID 19107766
phosphono butanoate;phosphoric acid
CID 175184207
[2-hydroxyethyl(octadecanoyloxy)phosphoryl] octadecanoate
CID 87607086
disodium;butanoyloxy-[[butanoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate
CID 10252021
butane-1,4-diol;ethenyl butanoate
CID 159135877
[methoxy(methyl)phosphoryl] pentanoate
CID 174704014
dibutanoyl butanedioate
CID 88643975
ethanol;ethenyl butanoate
CID 87410894
[(1S,2R,3R,4R,5S,6R)-2,5-di(butanoyloxy)-3,4,6-triphosphonooxycyclohexyl] butanoate
CID 87872743

Frequently Asked Questions

What is the IUPAC name of [2-hydroxyethyl(methyl)phosphoryl] butanoate?
The IUPAC name of [2-hydroxyethyl(methyl)phosphoryl] butanoate (CID 174856691) is [2-hydroxyethyl(methyl)phosphoryl] butanoate.
What is the SMILES notation for [2-hydroxyethyl(methyl)phosphoryl] butanoate?
The canonical SMILES for [2-hydroxyethyl(methyl)phosphoryl] butanoate is CCCC(=O)OP(C)(=O)CCO.
What is the InChIKey of [2-hydroxyethyl(methyl)phosphoryl] butanoate?
The InChIKey is TUGWHAPSVJZCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O4P/c1-3-4-7(9)11-12(2,10)6-5-8/h8H,3-6H2,1-2H3.
What are the key properties of [2-hydroxyethyl(methyl)phosphoryl] butanoate?
[2-hydroxyethyl(methyl)phosphoryl] butanoate has a molecular weight of 194.17 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxyethyl(methyl)phosphoryl] butanoate is sourced from PubChem (CID 174856691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).