but-2-en-2-yl diethyl phosphate

C8H17O4P — CID 131859064

IUPACbut-2-en-2-yl diethyl phosphate
SMILESCC=C(C)OP(=O)(OCC)OCC
InChIInChI=1S/C8H17O4P/c1-5-8(4)12-13(9,10-6-2)11-7-3/h5H,6-7H2,1-4H3
InChIKeyJKPKIXCZNNRDCO-UHFFFAOYSA-N
MW208.19 g/mol
LogP3.11
Rot. Bonds6

About but-2-en-2-yl diethyl phosphate

but-2-en-2-yl diethyl phosphate (PubChem CID 131859064) has the molecular formula C8H17O4P and a molecular weight of 208.19 g/mol. Its IUPAC name is but-2-en-2-yl diethyl phosphate.

Molecular Properties

Compound Namebut-2-en-2-yl diethyl phosphate
PubChem CID131859064
Molecular FormulaC8H17O4P
Molecular Weight208.19 g/mol
Exact Mass208.09
IUPAC Namebut-2-en-2-yl diethyl phosphate
SMILESCC=C(C)OP(=O)(OCC)OCC
InChIInChI=1S/C8H17O4P/c1-5-8(4)12-13(9,10-6-2)11-7-3/h5H,6-7H2,1-4H3
InChIKeyJKPKIXCZNNRDCO-UHFFFAOYSA-N
XLogP3.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-en-2-yl diethyl phosphate?
The IUPAC name of but-2-en-2-yl diethyl phosphate (CID 131859064) is but-2-en-2-yl diethyl phosphate.
What is the SMILES notation for but-2-en-2-yl diethyl phosphate?
The canonical SMILES for but-2-en-2-yl diethyl phosphate is CC=C(C)OP(=O)(OCC)OCC.
What is the InChIKey of but-2-en-2-yl diethyl phosphate?
The InChIKey is JKPKIXCZNNRDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O4P/c1-5-8(4)12-13(9,10-6-2)11-7-3/h5H,6-7H2,1-4H3.
What are the key properties of but-2-en-2-yl diethyl phosphate?
but-2-en-2-yl diethyl phosphate has a molecular weight of 208.19 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-en-2-yl diethyl phosphate is sourced from PubChem (CID 131859064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).