2-methylprop-2-enyl phosphono hydrogen phosphate

C4H10O7P2 — CID 154998361

IUPAC2-methylprop-2-enyl phosphono hydrogen phosphate
SMILESC=C(C)COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C4H10O7P2/c1-4(2)3-10-13(8,9)11-12(5,6)7/h1,3H2,2H3,(H,8,9)(H2,5,6,7)
InChIKeyXPCAVWFFXXHADF-UHFFFAOYSA-N
MW232.06 g/mol
LogP0.79
Rot. Bonds5

About 2-methylprop-2-enyl phosphono hydrogen phosphate

2-methylprop-2-enyl phosphono hydrogen phosphate (PubChem CID 154998361) has the molecular formula C4H10O7P2 and a molecular weight of 232.06 g/mol. Its IUPAC name is 2-methylprop-2-enyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name2-methylprop-2-enyl phosphono hydrogen phosphate
PubChem CID154998361
Molecular FormulaC4H10O7P2
Molecular Weight232.06 g/mol
Exact Mass231.99
IUPAC Name2-methylprop-2-enyl phosphono hydrogen phosphate
SMILESC=C(C)COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C4H10O7P2/c1-4(2)3-10-13(8,9)11-12(5,6)7/h1,3H2,2H3,(H,8,9)(H2,5,6,7)
InChIKeyXPCAVWFFXXHADF-UHFFFAOYSA-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 2-methylprop-2-enyl phosphono hydrogen phosphate?
The IUPAC name of 2-methylprop-2-enyl phosphono hydrogen phosphate (CID 154998361) is 2-methylprop-2-enyl phosphono hydrogen phosphate.
What is the SMILES notation for 2-methylprop-2-enyl phosphono hydrogen phosphate?
The canonical SMILES for 2-methylprop-2-enyl phosphono hydrogen phosphate is C=C(C)COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 2-methylprop-2-enyl phosphono hydrogen phosphate?
The InChIKey is XPCAVWFFXXHADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O7P2/c1-4(2)3-10-13(8,9)11-12(5,6)7/h1,3H2,2H3,(H,8,9)(H2,5,6,7).
What are the key properties of 2-methylprop-2-enyl phosphono hydrogen phosphate?
2-methylprop-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 2-methylprop-2-enyl phosphono hydrogen phosphate is sourced from PubChem (CID 154998361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).