[3-methylbut-2-enoxy(oxido)phosphoryl] phosphate

C5H9O7P2-3 — CID 15983958

IUPAC[3-methylbut-2-enoxy(oxido)phosphoryl] phosphate
SMILESCC(C)=CCOP(=O)([O-])OP(=O)([O-])[O-]
InChIInChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)/p-3
InChIKeyCBIDRCWHNCKSTO-UHFFFAOYSA-K
MW243.07 g/mol
LogP-0.72
Rot. Bonds5

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

[3-methylbut-2-enoxy(oxido)phosphoryl] phosphate (PubChem CID 15983958) has the molecular formula C5H9O7P2-3 and a molecular weight of 243.07 g/mol. Its IUPAC name is [3-methylbut-2-enoxy(oxido)phosphoryl] phosphate.

Molecular Properties

Compound Name[3-methylbut-2-enoxy(oxido)phosphoryl] phosphate
PubChem CID15983958
Molecular FormulaC5H9O7P2-3
Molecular Weight243.07 g/mol
Exact Mass242.98
IUPAC Name[3-methylbut-2-enoxy(oxido)phosphoryl] phosphate
SMILESCC(C)=CCOP(=O)([O-])OP(=O)([O-])[O-]
InChIInChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)/p-3
InChIKeyCBIDRCWHNCKSTO-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 [3-methylbut-2-enoxy(oxido)phosphoryl] phosphate?
The IUPAC name of [3-methylbut-2-enoxy(oxido)phosphoryl] phosphate (CID 15983958) is [3-methylbut-2-enoxy(oxido)phosphoryl] phosphate.
What is the SMILES notation for [3-methylbut-2-enoxy(oxido)phosphoryl] phosphate?
The canonical SMILES for [3-methylbut-2-enoxy(oxido)phosphoryl] phosphate is CC(C)=CCOP(=O)([O-])OP(=O)([O-])[O-].
What is the InChIKey of [3-methylbut-2-enoxy(oxido)phosphoryl] phosphate?
The InChIKey is CBIDRCWHNCKSTO-UHFFFAOYSA-K. The full InChI is InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)/p-3.
What are the key properties of [3-methylbut-2-enoxy(oxido)phosphoryl] phosphate?
[3-methylbut-2-enoxy(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 [3-methylbut-2-enoxy(oxido)phosphoryl] phosphate is sourced from PubChem (CID 15983958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).