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

C7H17O6P2+ — CID 88502489

IUPAChex-5-enoxy-oxo-(phosphonomethyl)phosphanium;hydrate
SMILESC=CCCCCO[P+](=O)CP(=O)(O)O.O
InChIInChI=1S/C7H14O5P2.H2O/c1-2-3-4-5-6-12-13(8)7-14(9,10)11;/h2H,1,3-7H2,(H-,9,10,11);1H2/p+1
InChIKeySXMVCIHYGBDDCK-UHFFFAOYSA-O
MW259.15 g/mol
LogP1.41
Rot. Bonds8

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

hex-5-enoxy-oxo-(phosphonomethyl)phosphanium;hydrate (PubChem CID 88502489) has the molecular formula C7H17O6P2+ and a molecular weight of 259.15 g/mol. Its IUPAC name is hex-5-enoxy-oxo-(phosphonomethyl)phosphanium;hydrate.

Molecular Properties

Compound Namehex-5-enoxy-oxo-(phosphonomethyl)phosphanium;hydrate
PubChem CID88502489
Molecular FormulaC7H17O6P2+
Molecular Weight259.15 g/mol
Exact Mass259.05
IUPAC Namehex-5-enoxy-oxo-(phosphonomethyl)phosphanium;hydrate
SMILESC=CCCCCO[P+](=O)CP(=O)(O)O.O
InChIInChI=1S/C7H14O5P2.H2O/c1-2-3-4-5-6-12-13(8)7-14(9,10)11;/h2H,1,3-7H2,(H-,9,10,11);1H2/p+1
InChIKeySXMVCIHYGBDDCK-UHFFFAOYSA-O
XLogP1.41
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.15
LogP ≤ 51.41
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;hydrate?
The IUPAC name of hex-5-enoxy-oxo-(phosphonomethyl)phosphanium;hydrate (CID 88502489) is hex-5-enoxy-oxo-(phosphonomethyl)phosphanium;hydrate.
What is the SMILES notation for hex-5-enoxy-oxo-(phosphonomethyl)phosphanium;hydrate?
The canonical SMILES for hex-5-enoxy-oxo-(phosphonomethyl)phosphanium;hydrate is C=CCCCCO[P+](=O)CP(=O)(O)O.O.
What is the InChIKey of hex-5-enoxy-oxo-(phosphonomethyl)phosphanium;hydrate?
The InChIKey is SXMVCIHYGBDDCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H14O5P2.H2O/c1-2-3-4-5-6-12-13(8)7-14(9,10)11;/h2H,1,3-7H2,(H-,9,10,11);1H2/p+1.
What are the key properties of hex-5-enoxy-oxo-(phosphonomethyl)phosphanium;hydrate?
hex-5-enoxy-oxo-(phosphonomethyl)phosphanium;hydrate has a molecular weight of 259.15 g/mol, XLogP of 1.41, 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;hydrate is sourced from PubChem (CID 88502489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).