but-3-ynyl diethyl phosphate

C8H15O4P — CID 152673570

IUPACbut-3-ynyl diethyl phosphate
SMILESC#CCCOP(=O)(OCC)OCC
InChIInChI=1S/C8H15O4P/c1-4-7-8-12-13(9,10-5-2)11-6-3/h1H,5-8H2,2-3H3
InChIKeyZMBGRWPNPHSRAS-UHFFFAOYSA-N
MW206.18 g/mol
LogP2.21
Rot. Bonds7

About but-3-ynyl diethyl phosphate

but-3-ynyl diethyl phosphate (PubChem CID 152673570) has the molecular formula C8H15O4P and a molecular weight of 206.18 g/mol. Its IUPAC name is but-3-ynyl diethyl phosphate.

Molecular Properties

Compound Namebut-3-ynyl diethyl phosphate
PubChem CID152673570
Molecular FormulaC8H15O4P
Molecular Weight206.18 g/mol
Exact Mass206.07
IUPAC Namebut-3-ynyl diethyl phosphate
SMILESC#CCCOP(=O)(OCC)OCC
InChIInChI=1S/C8H15O4P/c1-4-7-8-12-13(9,10-5-2)11-6-3/h1H,5-8H2,2-3H3
InChIKeyZMBGRWPNPHSRAS-UHFFFAOYSA-N
XLogP2.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.18
LogP ≤ 52.21
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyanoethyl diethyl phosphate
CID 54310763
prop-2-ynyl 2-diethoxyphosphoryloxyethanesulfonate
CID 89235767
5-diethoxyphosphoryloxypentyl diethyl phosphate
CID 23412798
diethyl 2-methoxyethyl phosphate
CID 547489
propyl bis(prop-2-ynyl) phosphate
CID 23470663
2-ethoxyethyl diethyl phosphate
CID 3052884
hexadecakis(oxygen(2-));rhenium;thorium(4+);tetrakis(triethyl phosphate)
CID 139152951
sulfur trioxide;triethyl phosphate
CID 86745268
triethyl phosphate;bis(trimethylsilane)
CID 175760856
CID 177007311
CID 177007311
aluminum;triethyl phosphate;phosphate
CID 174993171
azane;didodecyl ethyl phosphate
CID 170436215

Frequently Asked Questions

What is the IUPAC name of but-3-ynyl diethyl phosphate?
The IUPAC name of but-3-ynyl diethyl phosphate (CID 152673570) is but-3-ynyl diethyl phosphate.
What is the SMILES notation for but-3-ynyl diethyl phosphate?
The canonical SMILES for but-3-ynyl diethyl phosphate is C#CCCOP(=O)(OCC)OCC.
What is the InChIKey of but-3-ynyl diethyl phosphate?
The InChIKey is ZMBGRWPNPHSRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O4P/c1-4-7-8-12-13(9,10-5-2)11-6-3/h1H,5-8H2,2-3H3.
What are the key properties of but-3-ynyl diethyl phosphate?
but-3-ynyl diethyl phosphate has a molecular weight of 206.18 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl diethyl phosphate is sourced from PubChem (CID 152673570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).