methyl 2-(2-phosphonooxyethyl)but-2-enoate

C7H13O6P — CID 175436124

IUPACmethyl 2-(2-phosphonooxyethyl)but-2-enoate
SMILESCC=C(CCOP(=O)(O)O)C(=O)OC
InChIInChI=1S/C7H13O6P/c1-3-6(7(8)12-2)4-5-13-14(9,10)11/h3H,4-5H2,1-2H3,(H2,9,10,11)
InChIKeyNGGZZJSXZMUFBX-UHFFFAOYSA-N
MW224.15 g/mol
LogP0.61
Rot. Bonds5

About methyl 2-(2-phosphonooxyethyl)but-2-enoate

methyl 2-(2-phosphonooxyethyl)but-2-enoate (PubChem CID 175436124) has the molecular formula C7H13O6P and a molecular weight of 224.15 g/mol. Its IUPAC name is methyl 2-(2-phosphonooxyethyl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-(2-phosphonooxyethyl)but-2-enoate
PubChem CID175436124
Molecular FormulaC7H13O6P
Molecular Weight224.15 g/mol
Exact Mass224.04
IUPAC Namemethyl 2-(2-phosphonooxyethyl)but-2-enoate
SMILESCC=C(CCOP(=O)(O)O)C(=O)OC
InChIInChI=1S/C7H13O6P/c1-3-6(7(8)12-2)4-5-13-14(9,10)11/h3H,4-5H2,1-2H3,(H2,9,10,11)
InChIKeyNGGZZJSXZMUFBX-UHFFFAOYSA-N
XLogP0.61
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.15
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methylidene-6-phosphonooxyhexanoate
CID 58340254
methyl 2-(2-aminoethyl)but-2-enoate
CID 57312138
azane;methyl 2-ethylidenepentanoate
CID 175242663
methyl 5-phosphonooxypentanoate
CID 138740971
methyl 2-methyl-3-(2-phosphonooxyethoxy)prop-2-enoate
CID 175087282
methyl (E)-2-(hydroxymethyl)but-2-enoate
CID 14564319
[3-(hydroxyamino)-3-oxopropyl] dihydrogen phosphate
CID 134148141
[23-(hydroxyamino)-23-oxotricosyl] dihydrogen phosphate
CID 87682580
[20-(hydroxyamino)-20-oxoicosyl] dihydrogen phosphate
CID 87682987
[15-(hydroxyamino)-15-oxopentadecyl] dihydrogen phosphate
CID 87685795
[13-(hydroxyamino)-13-oxotridecyl] dihydrogen phosphate
CID 87681307
[31-(hydroxyamino)-31-oxohentriacontyl] dihydrogen phosphate
CID 87683294

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-phosphonooxyethyl)but-2-enoate?
The IUPAC name of methyl 2-(2-phosphonooxyethyl)but-2-enoate (CID 175436124) is methyl 2-(2-phosphonooxyethyl)but-2-enoate.
What is the SMILES notation for methyl 2-(2-phosphonooxyethyl)but-2-enoate?
The canonical SMILES for methyl 2-(2-phosphonooxyethyl)but-2-enoate is CC=C(CCOP(=O)(O)O)C(=O)OC.
What is the InChIKey of methyl 2-(2-phosphonooxyethyl)but-2-enoate?
The InChIKey is NGGZZJSXZMUFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O6P/c1-3-6(7(8)12-2)4-5-13-14(9,10)11/h3H,4-5H2,1-2H3,(H2,9,10,11).
What are the key properties of methyl 2-(2-phosphonooxyethyl)but-2-enoate?
methyl 2-(2-phosphonooxyethyl)but-2-enoate has a molecular weight of 224.15 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-phosphonooxyethyl)but-2-enoate is sourced from PubChem (CID 175436124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).