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

C12H23O5P — CID 15660626

IUPACtert-butyl (E)-4-diethoxyphosphorylbut-2-enoate
SMILESCCOP(=O)(C/C=C/C(=O)OC(C)(C)C)OCC
InChIInChI=1S/C12H23O5P/c1-6-15-18(14,16-7-2)10-8-9-11(13)17-12(3,4)5/h8-9H,6-7,10H2,1-5H3/b9-8+
InChIKeyVNTKDWQBOZTLKV-CMDGGOBGSA-N
MW278.28 g/mol
LogP3.15
Rot. Bonds7

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

tert-butyl (E)-4-diethoxyphosphorylbut-2-enoate (PubChem CID 15660626) has the molecular formula C12H23O5P and a molecular weight of 278.28 g/mol. Its IUPAC name is tert-butyl (E)-4-diethoxyphosphorylbut-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4-diethoxyphosphorylbut-2-enoate
PubChem CID15660626
Molecular FormulaC12H23O5P
Molecular Weight278.28 g/mol
Exact Mass278.13
IUPAC Nametert-butyl (E)-4-diethoxyphosphorylbut-2-enoate
SMILESCCOP(=O)(C/C=C/C(=O)OC(C)(C)C)OCC
InChIInChI=1S/C12H23O5P/c1-6-15-18(14,16-7-2)10-8-9-11(13)17-12(3,4)5/h8-9H,6-7,10H2,1-5H3/b9-8+
InChIKeyVNTKDWQBOZTLKV-CMDGGOBGSA-N
XLogP3.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 53.15
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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Related Compounds

tert-butyl N-(3-oxopropyl)carbamate;ethyl (E)-4-diethoxyphosphorylbut-2-enoate;ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate
CID 158684486
2-trimethylsilylethyl (E)-4-diethoxyphosphorylbut-2-enoate
CID 11001810
ditert-butyl (2E,8E)-deca-2,8-dienedioate
CID 11266898
4-diethoxyphosphorylbut-2-enylphosphonic acid
CID 141199964
tert-butyl 4-iodobut-2-enoate
CID 86037302
4-(1-diethoxyphosphoryl-2-methylpropan-2-yl)oxy-4-oxobut-2-enoic acid
CID 54152263
tert-butyl (E)-4-methoxybut-2-enoate
CID 15545896
tert-butyl (E)-5-oxohex-2-enoate
CID 102052367
ethyl 4-dimethoxyphosphorylbut-2-enoate
CID 71350165
(E)-N-cyclopropyl-4-diethoxyphosphorylbut-2-enamide
CID 134860935
tert-butyl (E)-5-methylhex-2-enoate
CID 11446750
tert-butyl (E)-4-aminooxybut-2-enoate
CID 19790226

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4-diethoxyphosphorylbut-2-enoate?
The IUPAC name of tert-butyl (E)-4-diethoxyphosphorylbut-2-enoate (CID 15660626) is tert-butyl (E)-4-diethoxyphosphorylbut-2-enoate.
What is the SMILES notation for tert-butyl (E)-4-diethoxyphosphorylbut-2-enoate?
The canonical SMILES for tert-butyl (E)-4-diethoxyphosphorylbut-2-enoate is CCOP(=O)(C/C=C/C(=O)OC(C)(C)C)OCC.
What is the InChIKey of tert-butyl (E)-4-diethoxyphosphorylbut-2-enoate?
The InChIKey is VNTKDWQBOZTLKV-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H23O5P/c1-6-15-18(14,16-7-2)10-8-9-11(13)17-12(3,4)5/h8-9H,6-7,10H2,1-5H3/b9-8+.
What are the key properties of tert-butyl (E)-4-diethoxyphosphorylbut-2-enoate?
tert-butyl (E)-4-diethoxyphosphorylbut-2-enoate has a molecular weight of 278.28 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-diethoxyphosphorylbut-2-enoate is sourced from PubChem (CID 15660626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).