3-phosphonoperoxypropyl prop-2-enoate

C6H11O7P — CID 175459506

IUPAC3-phosphonoperoxypropyl prop-2-enoate
SMILESC=CC(=O)OCCCOOP(=O)(O)O
InChIInChI=1S/C6H11O7P/c1-2-6(7)11-4-3-5-12-13-14(8,9)10/h2H,1,3-5H2,(H2,8,9,10)
InChIKeyPYHDCUBYSRTGOQ-UHFFFAOYSA-N
MW226.12 g/mol
LogP0.15
Rot. Bonds7

About 3-phosphonoperoxypropyl prop-2-enoate

3-phosphonoperoxypropyl prop-2-enoate (PubChem CID 175459506) has the molecular formula C6H11O7P and a molecular weight of 226.12 g/mol. Its IUPAC name is 3-phosphonoperoxypropyl prop-2-enoate.

Molecular Properties

Compound Name3-phosphonoperoxypropyl prop-2-enoate
PubChem CID175459506
Molecular FormulaC6H11O7P
Molecular Weight226.12 g/mol
Exact Mass226.02
IUPAC Name3-phosphonoperoxypropyl prop-2-enoate
SMILESC=CC(=O)OCCCOOP(=O)(O)O
InChIInChI=1S/C6H11O7P/c1-2-6(7)11-4-3-5-12-13-14(8,9)10/h2H,1,3-5H2,(H2,8,9,10)
InChIKeyPYHDCUBYSRTGOQ-UHFFFAOYSA-N
XLogP0.15
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
3-[2-[2-(3-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propyl prop-2-enoate
CID 151846925
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
9-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxynonyl prop-2-enoate
CID 138489892
3-carbamoyloxypropyl prop-2-enoate
CID 58831010
4-prop-2-enylperoxybutyl prop-2-enoate
CID 20675769
sodium;phosphoric acid;4-prop-2-enoyloxybutan-1-olate
CID 157078576
methoxy(3-prop-2-enoyloxypropyl)phosphinic acid
CID 154634835
2,3-dihydroxypropyl dihydrogen phosphate;3-prop-2-enoyloxypropyl prop-2-enoate
CID 174926812
4-methoxybutyl prop-2-enoate
CID 22321356
3-[methoxy(methyl)phosphoryl]oxypropyl prop-2-enoate
CID 118588496

Frequently Asked Questions

What is the IUPAC name of 3-phosphonoperoxypropyl prop-2-enoate?
The IUPAC name of 3-phosphonoperoxypropyl prop-2-enoate (CID 175459506) is 3-phosphonoperoxypropyl prop-2-enoate.
What is the SMILES notation for 3-phosphonoperoxypropyl prop-2-enoate?
The canonical SMILES for 3-phosphonoperoxypropyl prop-2-enoate is C=CC(=O)OCCCOOP(=O)(O)O.
What is the InChIKey of 3-phosphonoperoxypropyl prop-2-enoate?
The InChIKey is PYHDCUBYSRTGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O7P/c1-2-6(7)11-4-3-5-12-13-14(8,9)10/h2H,1,3-5H2,(H2,8,9,10).
What are the key properties of 3-phosphonoperoxypropyl prop-2-enoate?
3-phosphonoperoxypropyl prop-2-enoate has a molecular weight of 226.12 g/mol, XLogP of 0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phosphonoperoxypropyl prop-2-enoate is sourced from PubChem (CID 175459506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).