methyl 2-methyl-3-(2-phosphonooxyethoxy)prop-2-enoate

C7H13O7P — CID 175087282

IUPACmethyl 2-methyl-3-(2-phosphonooxyethoxy)prop-2-enoate
SMILESCOC(=O)C(C)=COCCOP(=O)(O)O
InChIInChI=1S/C7H13O7P/c1-6(7(8)12-2)5-13-3-4-14-15(9,10)11/h5H,3-4H2,1-2H3,(H2,9,10,11)
InChIKeyYCPJUMCMTXUJTH-UHFFFAOYSA-N
MW240.15 g/mol
LogP0.19
Rot. Bonds6

About methyl 2-methyl-3-(2-phosphonooxyethoxy)prop-2-enoate

methyl 2-methyl-3-(2-phosphonooxyethoxy)prop-2-enoate (PubChem CID 175087282) has the molecular formula C7H13O7P and a molecular weight of 240.15 g/mol. Its IUPAC name is methyl 2-methyl-3-(2-phosphonooxyethoxy)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(2-phosphonooxyethoxy)prop-2-enoate
PubChem CID175087282
Molecular FormulaC7H13O7P
Molecular Weight240.15 g/mol
Exact Mass240.04
IUPAC Namemethyl 2-methyl-3-(2-phosphonooxyethoxy)prop-2-enoate
SMILESCOC(=O)C(C)=COCCOP(=O)(O)O
InChIInChI=1S/C7H13O7P/c1-6(7(8)12-2)5-13-3-4-14-15(9,10)11/h5H,3-4H2,1-2H3,(H2,9,10,11)
InChIKeyYCPJUMCMTXUJTH-UHFFFAOYSA-N
XLogP0.19
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.15
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 methyl 2-methyl-3-(2-phosphonooxyethoxy)prop-2-enoate?
The IUPAC name of methyl 2-methyl-3-(2-phosphonooxyethoxy)prop-2-enoate (CID 175087282) is methyl 2-methyl-3-(2-phosphonooxyethoxy)prop-2-enoate.
What is the SMILES notation for methyl 2-methyl-3-(2-phosphonooxyethoxy)prop-2-enoate?
The canonical SMILES for methyl 2-methyl-3-(2-phosphonooxyethoxy)prop-2-enoate is COC(=O)C(C)=COCCOP(=O)(O)O.
What is the InChIKey of methyl 2-methyl-3-(2-phosphonooxyethoxy)prop-2-enoate?
The InChIKey is YCPJUMCMTXUJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O7P/c1-6(7(8)12-2)5-13-3-4-14-15(9,10)11/h5H,3-4H2,1-2H3,(H2,9,10,11).
What are the key properties of methyl 2-methyl-3-(2-phosphonooxyethoxy)prop-2-enoate?
methyl 2-methyl-3-(2-phosphonooxyethoxy)prop-2-enoate has a molecular weight of 240.15 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(2-phosphonooxyethoxy)prop-2-enoate is sourced from PubChem (CID 175087282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).