[(E)-but-2-enyl] phosphono hydrogen phosphate

C4H10O7P2 — CID 15818139

IUPAC[(E)-but-2-enyl] phosphono hydrogen phosphate
SMILESC/C=C/COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C4H10O7P2/c1-2-3-4-10-13(8,9)11-12(5,6)7/h2-3H,4H2,1H3,(H,8,9)(H2,5,6,7)/b3-2+
InChIKeyVPTVZDVITVNLTM-NSCUHMNNSA-N
MW232.06 g/mol
LogP0.79
Rot. Bonds5

About [(E)-but-2-enyl] phosphono hydrogen phosphate

[(E)-but-2-enyl] phosphono hydrogen phosphate (PubChem CID 15818139) has the molecular formula C4H10O7P2 and a molecular weight of 232.06 g/mol. Its IUPAC name is [(E)-but-2-enyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(E)-but-2-enyl] phosphono hydrogen phosphate
PubChem CID15818139
Molecular FormulaC4H10O7P2
Molecular Weight232.06 g/mol
Exact Mass231.99
IUPAC Name[(E)-but-2-enyl] phosphono hydrogen phosphate
SMILESC/C=C/COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C4H10O7P2/c1-2-3-4-10-13(8,9)11-12(5,6)7/h2-3H,4H2,1H3,(H,8,9)(H2,5,6,7)/b3-2+
InChIKeyVPTVZDVITVNLTM-NSCUHMNNSA-N
XLogP0.79
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.06
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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] phosphono hydrogen phosphate?
The IUPAC name of [(E)-but-2-enyl] phosphono hydrogen phosphate (CID 15818139) is [(E)-but-2-enyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(E)-but-2-enyl] phosphono hydrogen phosphate?
The canonical SMILES for [(E)-but-2-enyl] phosphono hydrogen phosphate is C/C=C/COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(E)-but-2-enyl] phosphono hydrogen phosphate?
The InChIKey is VPTVZDVITVNLTM-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H10O7P2/c1-2-3-4-10-13(8,9)11-12(5,6)7/h2-3H,4H2,1H3,(H,8,9)(H2,5,6,7)/b3-2+.
What are the key properties of [(E)-but-2-enyl] phosphono hydrogen phosphate?
[(E)-but-2-enyl] phosphono hydrogen phosphate has a molecular weight of 232.06 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] phosphono hydrogen phosphate is sourced from PubChem (CID 15818139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).