4,4-diethoxybut-2-enylphosphonic acid

C8H17O5P — CID 74063343

IUPAC4,4-diethoxybut-2-enylphosphonic acid
SMILESCCOC(C=CCP(=O)(O)O)OCC
InChIInChI=1S/C8H17O5P/c1-3-12-8(13-4-2)6-5-7-14(9,10)11/h5-6,8H,3-4,7H2,1-2H3,(H2,9,10,11)
InChIKeyIBFZSYAOZSOFNU-UHFFFAOYSA-N
MW224.19 g/mol
LogP1.12
Rot. Bonds7

About 4,4-diethoxybut-2-enylphosphonic acid

4,4-diethoxybut-2-enylphosphonic acid (PubChem CID 74063343) has the molecular formula C8H17O5P and a molecular weight of 224.19 g/mol. Its IUPAC name is 4,4-diethoxybut-2-enylphosphonic acid.

Molecular Properties

Compound Name4,4-diethoxybut-2-enylphosphonic acid
PubChem CID74063343
Molecular FormulaC8H17O5P
Molecular Weight224.19 g/mol
Exact Mass224.08
IUPAC Name4,4-diethoxybut-2-enylphosphonic acid
SMILESCCOC(C=CCP(=O)(O)O)OCC
InChIInChI=1S/C8H17O5P/c1-3-12-8(13-4-2)6-5-7-14(9,10)11/h5-6,8H,3-4,7H2,1-2H3,(H2,9,10,11)
InChIKeyIBFZSYAOZSOFNU-UHFFFAOYSA-N
XLogP1.12
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(E)-4-bromo-1,1-diethoxybut-2-ene
CID 14179247
4-diethoxyphosphorylbut-2-enylphosphonic acid
CID 141199964
4-phosphonobut-2-enylphosphonic acid
CID 54391538
[(E)-4-phosphonobut-2-enyl]phosphonic acid
CID 19104465
[(E)-4-amino-5-butan-2-yloxy-5-oxopent-2-enyl]phosphonic acid
CID 88508788
[(E)-hex-2-enyl]phosphonic acid
CID 101410418
(4-amino-5-dodecoxy-5-oxopent-2-enyl)phosphonic acid
CID 54499097
ethyl (Z)-4,4-diethoxybut-2-enoate
CID 5355975
(E,2R)-2-amino-5-phosphonopent-3-enoic acid
CID 14061809
(E)-1,1-diethoxydec-2-ene
CID 6437222
5,5-dimethoxypent-2-enylphosphonic acid
CID 174637518
1,1-diethoxyundec-2-ene
CID 3018094

Frequently Asked Questions

What is the IUPAC name of 4,4-diethoxybut-2-enylphosphonic acid?
The IUPAC name of 4,4-diethoxybut-2-enylphosphonic acid (CID 74063343) is 4,4-diethoxybut-2-enylphosphonic acid.
What is the SMILES notation for 4,4-diethoxybut-2-enylphosphonic acid?
The canonical SMILES for 4,4-diethoxybut-2-enylphosphonic acid is CCOC(C=CCP(=O)(O)O)OCC.
What is the InChIKey of 4,4-diethoxybut-2-enylphosphonic acid?
The InChIKey is IBFZSYAOZSOFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O5P/c1-3-12-8(13-4-2)6-5-7-14(9,10)11/h5-6,8H,3-4,7H2,1-2H3,(H2,9,10,11).
What are the key properties of 4,4-diethoxybut-2-enylphosphonic acid?
4,4-diethoxybut-2-enylphosphonic acid has a molecular weight of 224.19 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethoxybut-2-enylphosphonic acid is sourced from PubChem (CID 74063343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).