methyl 4-methyl-3-phosphonooxypent-2-enoate

C7H13O6P — CID 154118688

IUPACmethyl 4-methyl-3-phosphonooxypent-2-enoate
SMILESCOC(=O)C=C(OP(=O)(O)O)C(C)C
InChIInChI=1S/C7H13O6P/c1-5(2)6(4-7(8)12-3)13-14(9,10)11/h4-5H,1-3H3,(H2,9,10,11)
InChIKeyWDKHPTHTGDPHLI-UHFFFAOYSA-N
MW224.15 g/mol
LogP0.81
Rot. Bonds4

About methyl 4-methyl-3-phosphonooxypent-2-enoate

methyl 4-methyl-3-phosphonooxypent-2-enoate (PubChem CID 154118688) has the molecular formula C7H13O6P and a molecular weight of 224.15 g/mol. Its IUPAC name is methyl 4-methyl-3-phosphonooxypent-2-enoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-phosphonooxypent-2-enoate
PubChem CID154118688
Molecular FormulaC7H13O6P
Molecular Weight224.15 g/mol
Exact Mass224.04
IUPAC Namemethyl 4-methyl-3-phosphonooxypent-2-enoate
SMILESCOC(=O)C=C(OP(=O)(O)O)C(C)C
InChIInChI=1S/C7H13O6P/c1-5(2)6(4-7(8)12-3)13-14(9,10)11/h4-5H,1-3H3,(H2,9,10,11)
InChIKeyWDKHPTHTGDPHLI-UHFFFAOYSA-N
XLogP0.81
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.15
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 4-methyl-3-phosphonooxypent-2-enoate?
The IUPAC name of methyl 4-methyl-3-phosphonooxypent-2-enoate (CID 154118688) is methyl 4-methyl-3-phosphonooxypent-2-enoate.
What is the SMILES notation for methyl 4-methyl-3-phosphonooxypent-2-enoate?
The canonical SMILES for methyl 4-methyl-3-phosphonooxypent-2-enoate is COC(=O)C=C(OP(=O)(O)O)C(C)C.
What is the InChIKey of methyl 4-methyl-3-phosphonooxypent-2-enoate?
The InChIKey is WDKHPTHTGDPHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O6P/c1-5(2)6(4-7(8)12-3)13-14(9,10)11/h4-5H,1-3H3,(H2,9,10,11).
What are the key properties of methyl 4-methyl-3-phosphonooxypent-2-enoate?
methyl 4-methyl-3-phosphonooxypent-2-enoate has a molecular weight of 224.15 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-phosphonooxypent-2-enoate is sourced from PubChem (CID 154118688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).