hex-5-enoxy-oxo-(phosphonomethyl)phosphanium

C7H15O5P2+ — CID 88502485

IUPAChex-5-enoxy-oxo-(phosphonomethyl)phosphanium
SMILESC=CCCCCO[P+](=O)CP(=O)(O)O
InChIInChI=1S/C7H14O5P2/c1-2-3-4-5-6-12-13(8)7-14(9,10)11/h2H,1,3-7H2,(H-,9,10,11)/p+1
InChIKeySTHOPIYTZSJQFL-UHFFFAOYSA-O
MW241.14 g/mol
LogP2.24
Rot. Bonds8

About hex-5-enoxy-oxo-(phosphonomethyl)phosphanium

hex-5-enoxy-oxo-(phosphonomethyl)phosphanium (PubChem CID 88502485) has the molecular formula C7H15O5P2+ and a molecular weight of 241.14 g/mol. Its IUPAC name is hex-5-enoxy-oxo-(phosphonomethyl)phosphanium.

Molecular Properties

Compound Namehex-5-enoxy-oxo-(phosphonomethyl)phosphanium
PubChem CID88502485
Molecular FormulaC7H15O5P2+
Molecular Weight241.14 g/mol
Exact Mass241.04
IUPAC Namehex-5-enoxy-oxo-(phosphonomethyl)phosphanium
SMILESC=CCCCCO[P+](=O)CP(=O)(O)O
InChIInChI=1S/C7H14O5P2/c1-2-3-4-5-6-12-13(8)7-14(9,10)11/h2H,1,3-7H2,(H-,9,10,11)/p+1
InChIKeySTHOPIYTZSJQFL-UHFFFAOYSA-O
XLogP2.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.14
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 hex-5-enoxy-oxo-(phosphonomethyl)phosphanium?
The IUPAC name of hex-5-enoxy-oxo-(phosphonomethyl)phosphanium (CID 88502485) is hex-5-enoxy-oxo-(phosphonomethyl)phosphanium.
What is the SMILES notation for hex-5-enoxy-oxo-(phosphonomethyl)phosphanium?
The canonical SMILES for hex-5-enoxy-oxo-(phosphonomethyl)phosphanium is C=CCCCCO[P+](=O)CP(=O)(O)O.
What is the InChIKey of hex-5-enoxy-oxo-(phosphonomethyl)phosphanium?
The InChIKey is STHOPIYTZSJQFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H14O5P2/c1-2-3-4-5-6-12-13(8)7-14(9,10)11/h2H,1,3-7H2,(H-,9,10,11)/p+1.
What are the key properties of hex-5-enoxy-oxo-(phosphonomethyl)phosphanium?
hex-5-enoxy-oxo-(phosphonomethyl)phosphanium has a molecular weight of 241.14 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enoxy-oxo-(phosphonomethyl)phosphanium is sourced from PubChem (CID 88502485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).