but-2-enyl dihydrogen phosphate

C4H9O4P — CID 3015827

IUPACbut-2-enyl dihydrogen phosphate
SMILESCC=CCOP(=O)(O)O
InChIInChI=1S/C4H9O4P/c1-2-3-4-8-9(5,6)7/h2-3H,4H2,1H3,(H2,5,6,7)
InChIKeyKCUTZTDKOSEILP-UHFFFAOYSA-N
MW152.09 g/mol
LogP0.67
Rot. Bonds3

About but-2-enyl dihydrogen phosphate

but-2-enyl dihydrogen phosphate (PubChem CID 3015827) has the molecular formula C4H9O4P and a molecular weight of 152.09 g/mol. Its IUPAC name is but-2-enyl dihydrogen phosphate.

Molecular Properties

Compound Namebut-2-enyl dihydrogen phosphate
PubChem CID3015827
Molecular FormulaC4H9O4P
Molecular Weight152.09 g/mol
Exact Mass152.02
IUPAC Namebut-2-enyl dihydrogen phosphate
SMILESCC=CCOP(=O)(O)O
InChIInChI=1S/C4H9O4P/c1-2-3-4-8-9(5,6)7/h2-3H,4H2,1H3,(H2,5,6,7)
InChIKeyKCUTZTDKOSEILP-UHFFFAOYSA-N
XLogP0.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.09
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 but-2-enyl dihydrogen phosphate?
The IUPAC name of but-2-enyl dihydrogen phosphate (CID 3015827) is but-2-enyl dihydrogen phosphate.
What is the SMILES notation for but-2-enyl dihydrogen phosphate?
The canonical SMILES for but-2-enyl dihydrogen phosphate is CC=CCOP(=O)(O)O.
What is the InChIKey of but-2-enyl dihydrogen phosphate?
The InChIKey is KCUTZTDKOSEILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O4P/c1-2-3-4-8-9(5,6)7/h2-3H,4H2,1H3,(H2,5,6,7).
What are the key properties of but-2-enyl dihydrogen phosphate?
but-2-enyl dihydrogen phosphate has a molecular weight of 152.09 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl dihydrogen phosphate is sourced from PubChem (CID 3015827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).