[(E)-but-2-enyl] dihydrogen phosphate

C4H9O4P — CID 6365393

IUPAC[(E)-but-2-enyl] dihydrogen phosphate
SMILESC/C=C/COP(=O)(O)O
InChIInChI=1S/C4H9O4P/c1-2-3-4-8-9(5,6)7/h2-3H,4H2,1H3,(H2,5,6,7)/b3-2+
InChIKeyKCUTZTDKOSEILP-NSCUHMNNSA-N
MW152.09 g/mol
LogP0.67
Rot. Bonds3

About [(E)-but-2-enyl] dihydrogen phosphate

[(E)-but-2-enyl] dihydrogen phosphate (PubChem CID 6365393) has the molecular formula C4H9O4P and a molecular weight of 152.09 g/mol. Its IUPAC name is [(E)-but-2-enyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(E)-but-2-enyl] dihydrogen phosphate
PubChem CID6365393
Molecular FormulaC4H9O4P
Molecular Weight152.09 g/mol
Exact Mass152.02
IUPAC Name[(E)-but-2-enyl] dihydrogen phosphate
SMILESC/C=C/COP(=O)(O)O
InChIInChI=1S/C4H9O4P/c1-2-3-4-8-9(5,6)7/h2-3H,4H2,1H3,(H2,5,6,7)/b3-2+
InChIKeyKCUTZTDKOSEILP-NSCUHMNNSA-N
XLogP0.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.09
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] dihydrogen phosphate?
The IUPAC name of [(E)-but-2-enyl] dihydrogen phosphate (CID 6365393) is [(E)-but-2-enyl] dihydrogen phosphate.
What is the SMILES notation for [(E)-but-2-enyl] dihydrogen phosphate?
The canonical SMILES for [(E)-but-2-enyl] dihydrogen phosphate is C/C=C/COP(=O)(O)O.
What is the InChIKey of [(E)-but-2-enyl] dihydrogen phosphate?
The InChIKey is KCUTZTDKOSEILP-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H9O4P/c1-2-3-4-8-9(5,6)7/h2-3H,4H2,1H3,(H2,5,6,7)/b3-2+.
What are the key properties of [(E)-but-2-enyl] dihydrogen phosphate?
[(E)-but-2-enyl] dihydrogen phosphate has a molecular weight of 152.09 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] dihydrogen phosphate is sourced from PubChem (CID 6365393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).