ethyl (E)-3-methyl-4-phosphonooxybut-2-enoate

C7H13O6P — CID 140992151

IUPACethyl (E)-3-methyl-4-phosphonooxybut-2-enoate
SMILESCCOC(=O)/C=C(\C)COP(=O)(O)O
InChIInChI=1S/C7H13O6P/c1-3-12-7(8)4-6(2)5-13-14(9,10)11/h4H,3,5H2,1-2H3,(H2,9,10,11)/b6-4+
InChIKeyGVPHRVXVECXECX-GQCTYLIASA-N
MW224.15 g/mol
LogP0.61
Rot. Bonds5

About ethyl (E)-3-methyl-4-phosphonooxybut-2-enoate

ethyl (E)-3-methyl-4-phosphonooxybut-2-enoate (PubChem CID 140992151) has the molecular formula C7H13O6P and a molecular weight of 224.15 g/mol. Its IUPAC name is ethyl (E)-3-methyl-4-phosphonooxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-methyl-4-phosphonooxybut-2-enoate
PubChem CID140992151
Molecular FormulaC7H13O6P
Molecular Weight224.15 g/mol
Exact Mass224.04
IUPAC Nameethyl (E)-3-methyl-4-phosphonooxybut-2-enoate
SMILESCCOC(=O)/C=C(\C)COP(=O)(O)O
InChIInChI=1S/C7H13O6P/c1-3-12-7(8)4-6(2)5-13-14(9,10)11/h4H,3,5H2,1-2H3,(H2,9,10,11)/b6-4+
InChIKeyGVPHRVXVECXECX-GQCTYLIASA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-methyl-4-phosphonooxybut-2-enoate?
The IUPAC name of ethyl (E)-3-methyl-4-phosphonooxybut-2-enoate (CID 140992151) is ethyl (E)-3-methyl-4-phosphonooxybut-2-enoate.
What is the SMILES notation for ethyl (E)-3-methyl-4-phosphonooxybut-2-enoate?
The canonical SMILES for ethyl (E)-3-methyl-4-phosphonooxybut-2-enoate is CCOC(=O)/C=C(\C)COP(=O)(O)O.
What is the InChIKey of ethyl (E)-3-methyl-4-phosphonooxybut-2-enoate?
The InChIKey is GVPHRVXVECXECX-GQCTYLIASA-N. The full InChI is InChI=1S/C7H13O6P/c1-3-12-7(8)4-6(2)5-13-14(9,10)11/h4H,3,5H2,1-2H3,(H2,9,10,11)/b6-4+.
What are the key properties of ethyl (E)-3-methyl-4-phosphonooxybut-2-enoate?
ethyl (E)-3-methyl-4-phosphonooxybut-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 ethyl (E)-3-methyl-4-phosphonooxybut-2-enoate is sourced from PubChem (CID 140992151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).