penta-1,3-dien-2-yl dihydrogen phosphate

C5H9O4P — CID 88803339

IUPACpenta-1,3-dien-2-yl dihydrogen phosphate
SMILESC=C(C=CC)OP(=O)(O)O
InChIInChI=1S/C5H9O4P/c1-3-4-5(2)9-10(6,7)8/h3-4H,2H2,1H3,(H2,6,7,8)
InChIKeySQNNQFNISFGGJM-UHFFFAOYSA-N
MW164.10 g/mol
LogP1.19
Rot. Bonds3

About penta-1,3-dien-2-yl dihydrogen phosphate

penta-1,3-dien-2-yl dihydrogen phosphate (PubChem CID 88803339) has the molecular formula C5H9O4P and a molecular weight of 164.10 g/mol. Its IUPAC name is penta-1,3-dien-2-yl dihydrogen phosphate.

Molecular Properties

Compound Namepenta-1,3-dien-2-yl dihydrogen phosphate
PubChem CID88803339
Molecular FormulaC5H9O4P
Molecular Weight164.10 g/mol
Exact Mass164.02
IUPAC Namepenta-1,3-dien-2-yl dihydrogen phosphate
SMILESC=C(C=CC)OP(=O)(O)O
InChIInChI=1S/C5H9O4P/c1-3-4-5(2)9-10(6,7)8/h3-4H,2H2,1H3,(H2,6,7,8)
InChIKeySQNNQFNISFGGJM-UHFFFAOYSA-N
XLogP1.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.10
LogP ≤ 51.19
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze penta-1,3-dien-2-yl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of penta-1,3-dien-2-yl dihydrogen phosphate?
The IUPAC name of penta-1,3-dien-2-yl dihydrogen phosphate (CID 88803339) is penta-1,3-dien-2-yl dihydrogen phosphate.
What is the SMILES notation for penta-1,3-dien-2-yl dihydrogen phosphate?
The canonical SMILES for penta-1,3-dien-2-yl dihydrogen phosphate is C=C(C=CC)OP(=O)(O)O.
What is the InChIKey of penta-1,3-dien-2-yl dihydrogen phosphate?
The InChIKey is SQNNQFNISFGGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9O4P/c1-3-4-5(2)9-10(6,7)8/h3-4H,2H2,1H3,(H2,6,7,8).
What are the key properties of penta-1,3-dien-2-yl dihydrogen phosphate?
penta-1,3-dien-2-yl dihydrogen phosphate has a molecular weight of 164.10 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,3-dien-2-yl dihydrogen phosphate is sourced from PubChem (CID 88803339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).