[2-methylbut-3-en-2-yloxy(oxido)phosphoryl] phosphate

C5H9O7P2-3 — CID 71360023

IUPAC[2-methylbut-3-en-2-yloxy(oxido)phosphoryl] phosphate
SMILESC=CC(C)(C)OP(=O)([O-])OP(=O)([O-])[O-]
InChIInChI=1S/C5H12O7P2/c1-4-5(2,3)11-14(9,10)12-13(6,7)8/h4H,1H2,2-3H3,(H,9,10)(H2,6,7,8)/p-3
InChIKeyCIZQDJCTZDICPQ-UHFFFAOYSA-K
MW243.07 g/mol
LogP-0.72
Rot. Bonds5

About [2-methylbut-3-en-2-yloxy(oxido)phosphoryl] phosphate

[2-methylbut-3-en-2-yloxy(oxido)phosphoryl] phosphate (PubChem CID 71360023) has the molecular formula C5H9O7P2-3 and a molecular weight of 243.07 g/mol. Its IUPAC name is [2-methylbut-3-en-2-yloxy(oxido)phosphoryl] phosphate.

Molecular Properties

Compound Name[2-methylbut-3-en-2-yloxy(oxido)phosphoryl] phosphate
PubChem CID71360023
Molecular FormulaC5H9O7P2-3
Molecular Weight243.07 g/mol
Exact Mass242.98
IUPAC Name[2-methylbut-3-en-2-yloxy(oxido)phosphoryl] phosphate
SMILESC=CC(C)(C)OP(=O)([O-])OP(=O)([O-])[O-]
InChIInChI=1S/C5H12O7P2/c1-4-5(2,3)11-14(9,10)12-13(6,7)8/h4H,1H2,2-3H3,(H,9,10)(H2,6,7,8)/p-3
InChIKeyCIZQDJCTZDICPQ-UHFFFAOYSA-K
XLogP-0.72
TPSA121.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.07
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methylbut-3-en-2-yloxy(oxido)phosphoryl] phosphate?
The IUPAC name of [2-methylbut-3-en-2-yloxy(oxido)phosphoryl] phosphate (CID 71360023) is [2-methylbut-3-en-2-yloxy(oxido)phosphoryl] phosphate.
What is the SMILES notation for [2-methylbut-3-en-2-yloxy(oxido)phosphoryl] phosphate?
The canonical SMILES for [2-methylbut-3-en-2-yloxy(oxido)phosphoryl] phosphate is C=CC(C)(C)OP(=O)([O-])OP(=O)([O-])[O-].
What is the InChIKey of [2-methylbut-3-en-2-yloxy(oxido)phosphoryl] phosphate?
The InChIKey is CIZQDJCTZDICPQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C5H12O7P2/c1-4-5(2,3)11-14(9,10)12-13(6,7)8/h4H,1H2,2-3H3,(H,9,10)(H2,6,7,8)/p-3.
What are the key properties of [2-methylbut-3-en-2-yloxy(oxido)phosphoryl] phosphate?
[2-methylbut-3-en-2-yloxy(oxido)phosphoryl] phosphate has a molecular weight of 243.07 g/mol, XLogP of -0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methylbut-3-en-2-yloxy(oxido)phosphoryl] phosphate is sourced from PubChem (CID 71360023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).