tert-butyl (E)-4-diethoxyphosphoryloxybut-2-enoate

C12H23O6P — CID 11818689

IUPACtert-butyl (E)-4-diethoxyphosphoryloxybut-2-enoate
SMILESCCOP(=O)(OCC)OC/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C12H23O6P/c1-6-15-19(14,16-7-2)17-10-8-9-11(13)18-12(3,4)5/h8-9H,6-7,10H2,1-5H3/b9-8+
InChIKeyFOKQHPSHLMMMAI-CMDGGOBGSA-N
MW294.28 g/mol
LogP3.08
Rot. Bonds8

About tert-butyl (E)-4-diethoxyphosphoryloxybut-2-enoate

tert-butyl (E)-4-diethoxyphosphoryloxybut-2-enoate (PubChem CID 11818689) has the molecular formula C12H23O6P and a molecular weight of 294.28 g/mol. Its IUPAC name is tert-butyl (E)-4-diethoxyphosphoryloxybut-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4-diethoxyphosphoryloxybut-2-enoate
PubChem CID11818689
Molecular FormulaC12H23O6P
Molecular Weight294.28 g/mol
Exact Mass294.12
IUPAC Nametert-butyl (E)-4-diethoxyphosphoryloxybut-2-enoate
SMILESCCOP(=O)(OCC)OC/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C12H23O6P/c1-6-15-19(14,16-7-2)17-10-8-9-11(13)18-12(3,4)5/h8-9H,6-7,10H2,1-5H3/b9-8+
InChIKeyFOKQHPSHLMMMAI-CMDGGOBGSA-N
XLogP3.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tert-butyl (E)-4-diethoxyphosphoryloxybut-2-enoate?
The IUPAC name of tert-butyl (E)-4-diethoxyphosphoryloxybut-2-enoate (CID 11818689) is tert-butyl (E)-4-diethoxyphosphoryloxybut-2-enoate.
What is the SMILES notation for tert-butyl (E)-4-diethoxyphosphoryloxybut-2-enoate?
The canonical SMILES for tert-butyl (E)-4-diethoxyphosphoryloxybut-2-enoate is CCOP(=O)(OCC)OC/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-4-diethoxyphosphoryloxybut-2-enoate?
The InChIKey is FOKQHPSHLMMMAI-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H23O6P/c1-6-15-19(14,16-7-2)17-10-8-9-11(13)18-12(3,4)5/h8-9H,6-7,10H2,1-5H3/b9-8+.
What are the key properties of tert-butyl (E)-4-diethoxyphosphoryloxybut-2-enoate?
tert-butyl (E)-4-diethoxyphosphoryloxybut-2-enoate has a molecular weight of 294.28 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-diethoxyphosphoryloxybut-2-enoate is sourced from PubChem (CID 11818689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).