3-methylbut-1-en-2-yl dihydrogen phosphate

C5H11O4P — CID 57204215

IUPAC3-methylbut-1-en-2-yl dihydrogen phosphate
SMILESC=C(OP(=O)(O)O)C(C)C
InChIInChI=1S/C5H11O4P/c1-4(2)5(3)9-10(6,7)8/h4H,3H2,1-2H3,(H2,6,7,8)
InChIKeyUXMMUEURTGGXHD-UHFFFAOYSA-N
MW166.11 g/mol
LogP1.27
Rot. Bonds3

About 3-methylbut-1-en-2-yl dihydrogen phosphate

3-methylbut-1-en-2-yl dihydrogen phosphate (PubChem CID 57204215) has the molecular formula C5H11O4P and a molecular weight of 166.11 g/mol. Its IUPAC name is 3-methylbut-1-en-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name3-methylbut-1-en-2-yl dihydrogen phosphate
PubChem CID57204215
Molecular FormulaC5H11O4P
Molecular Weight166.11 g/mol
Exact Mass166.04
IUPAC Name3-methylbut-1-en-2-yl dihydrogen phosphate
SMILESC=C(OP(=O)(O)O)C(C)C
InChIInChI=1S/C5H11O4P/c1-4(2)5(3)9-10(6,7)8/h4H,3H2,1-2H3,(H2,6,7,8)
InChIKeyUXMMUEURTGGXHD-UHFFFAOYSA-N
XLogP1.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.11
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-1-en-2-yl dihydrogen phosphate?
The IUPAC name of 3-methylbut-1-en-2-yl dihydrogen phosphate (CID 57204215) is 3-methylbut-1-en-2-yl dihydrogen phosphate.
What is the SMILES notation for 3-methylbut-1-en-2-yl dihydrogen phosphate?
The canonical SMILES for 3-methylbut-1-en-2-yl dihydrogen phosphate is C=C(OP(=O)(O)O)C(C)C.
What is the InChIKey of 3-methylbut-1-en-2-yl dihydrogen phosphate?
The InChIKey is UXMMUEURTGGXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O4P/c1-4(2)5(3)9-10(6,7)8/h4H,3H2,1-2H3,(H2,6,7,8).
What are the key properties of 3-methylbut-1-en-2-yl dihydrogen phosphate?
3-methylbut-1-en-2-yl dihydrogen phosphate has a molecular weight of 166.11 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-1-en-2-yl dihydrogen phosphate is sourced from PubChem (CID 57204215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).