pent-1-en-2-yl dihydrogen phosphate

C5H11O4P — CID 87731953

IUPACpent-1-en-2-yl dihydrogen phosphate
SMILESC=C(CCC)OP(=O)(O)O
InChIInChI=1S/C5H11O4P/c1-3-4-5(2)9-10(6,7)8/h2-4H2,1H3,(H2,6,7,8)
InChIKeyDJZCRDYAYNNKMB-UHFFFAOYSA-N
MW166.11 g/mol
LogP1.41
Rot. Bonds4

About pent-1-en-2-yl dihydrogen phosphate

pent-1-en-2-yl dihydrogen phosphate (PubChem CID 87731953) has the molecular formula C5H11O4P and a molecular weight of 166.11 g/mol. Its IUPAC name is pent-1-en-2-yl dihydrogen phosphate.

Molecular Properties

Compound Namepent-1-en-2-yl dihydrogen phosphate
PubChem CID87731953
Molecular FormulaC5H11O4P
Molecular Weight166.11 g/mol
Exact Mass166.04
IUPAC Namepent-1-en-2-yl dihydrogen phosphate
SMILESC=C(CCC)OP(=O)(O)O
InChIInChI=1S/C5H11O4P/c1-3-4-5(2)9-10(6,7)8/h2-4H2,1H3,(H2,6,7,8)
InChIKeyDJZCRDYAYNNKMB-UHFFFAOYSA-N
XLogP1.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.11
LogP ≤ 51.41
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 pent-1-en-2-yl dihydrogen phosphate?
The IUPAC name of pent-1-en-2-yl dihydrogen phosphate (CID 87731953) is pent-1-en-2-yl dihydrogen phosphate.
What is the SMILES notation for pent-1-en-2-yl dihydrogen phosphate?
The canonical SMILES for pent-1-en-2-yl dihydrogen phosphate is C=C(CCC)OP(=O)(O)O.
What is the InChIKey of pent-1-en-2-yl dihydrogen phosphate?
The InChIKey is DJZCRDYAYNNKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O4P/c1-3-4-5(2)9-10(6,7)8/h2-4H2,1H3,(H2,6,7,8).
What are the key properties of pent-1-en-2-yl dihydrogen phosphate?
pent-1-en-2-yl dihydrogen phosphate has a molecular weight of 166.11 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-1-en-2-yl dihydrogen phosphate is sourced from PubChem (CID 87731953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).