(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)methyl but-2-enoate

C6H9O6P — CID 150935424

IUPAC(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)methyl but-2-enoate
SMILESCC=CC(=O)OCC1OP(=O)(O)O1
InChIInChI=1S/C6H9O6P/c1-2-3-5(7)10-4-6-11-13(8,9)12-6/h2-3,6H,4H2,1H3,(H,8,9)
InChIKeyLGXOFRAUZAWJDA-UHFFFAOYSA-N
MW208.11 g/mol
LogP0.58
Rot. Bonds3

About (2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)methyl but-2-enoate

(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)methyl but-2-enoate (PubChem CID 150935424) has the molecular formula C6H9O6P and a molecular weight of 208.11 g/mol. Its IUPAC name is (2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)methyl but-2-enoate.

Molecular Properties

Compound Name(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)methyl but-2-enoate
PubChem CID150935424
Molecular FormulaC6H9O6P
Molecular Weight208.11 g/mol
Exact Mass208.01
IUPAC Name(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)methyl but-2-enoate
SMILESCC=CC(=O)OCC1OP(=O)(O)O1
InChIInChI=1S/C6H9O6P/c1-2-3-5(7)10-4-6-11-13(8,9)12-6/h2-3,6H,4H2,1H3,(H,8,9)
InChIKeyLGXOFRAUZAWJDA-UHFFFAOYSA-N
XLogP0.58
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.11
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)methyl but-2-enoate?
The IUPAC name of (2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)methyl but-2-enoate (CID 150935424) is (2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)methyl but-2-enoate.
What is the SMILES notation for (2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)methyl but-2-enoate?
The canonical SMILES for (2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)methyl but-2-enoate is CC=CC(=O)OCC1OP(=O)(O)O1.
What is the InChIKey of (2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)methyl but-2-enoate?
The InChIKey is LGXOFRAUZAWJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O6P/c1-2-3-5(7)10-4-6-11-13(8,9)12-6/h2-3,6H,4H2,1H3,(H,8,9).
What are the key properties of (2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)methyl but-2-enoate?
(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)methyl but-2-enoate has a molecular weight of 208.11 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)methyl but-2-enoate is sourced from PubChem (CID 150935424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).