methyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate

C10H19O5P — CID 11770824

IUPACmethyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate
SMILESCCOP(=O)(C/C(C)=C/C(=O)OC)OCC
InChIInChI=1S/C10H19O5P/c1-5-14-16(12,15-6-2)8-9(3)7-10(11)13-4/h7H,5-6,8H2,1-4H3/b9-7+
InChIKeyUBBRMCHLUWPZKH-VQHVLOKHSA-N
MW250.23 g/mol
LogP2.37
Rot. Bonds7

About methyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate

methyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate (PubChem CID 11770824) has the molecular formula C10H19O5P and a molecular weight of 250.23 g/mol. Its IUPAC name is methyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate
PubChem CID11770824
Molecular FormulaC10H19O5P
Molecular Weight250.23 g/mol
Exact Mass250.10
IUPAC Namemethyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate
SMILESCCOP(=O)(C/C(C)=C/C(=O)OC)OCC
InChIInChI=1S/C10H19O5P/c1-5-14-16(12,15-6-2)8-9(3)7-10(11)13-4/h7H,5-6,8H2,1-4H3/b9-7+
InChIKeyUBBRMCHLUWPZKH-VQHVLOKHSA-N
XLogP2.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 52.37
H-Bond Donors ≤ 50
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 methyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate (CID 11770824) is methyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate is CCOP(=O)(C/C(C)=C/C(=O)OC)OCC.
What is the InChIKey of methyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate?
The InChIKey is UBBRMCHLUWPZKH-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H19O5P/c1-5-14-16(12,15-6-2)8-9(3)7-10(11)13-4/h7H,5-6,8H2,1-4H3/b9-7+.
What are the key properties of methyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate?
methyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate has a molecular weight of 250.23 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate is sourced from PubChem (CID 11770824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).