calcium;heptan-1-ol;oxido-oxo-phosphooxyphosphanium

C7H16CaO6P2+2 — CID 88678862

IUPACcalcium;heptan-1-ol;oxido-oxo-phosphooxyphosphanium
SMILESCCCCCCCO.O=[P+]([O-])O[P+](=O)[O-].[Ca+2]
InChIInChI=1S/C7H16O.Ca.O5P2/c1-2-3-4-5-6-7-8;;1-6(2)5-7(3)4/h8H,2-7H2,1H3;;/q;+2;
InChIKeyCTGZNRFEAALBNP-UHFFFAOYSA-N
MW298.23 g/mol
LogP0.61
Rot. Bonds7

About calcium;heptan-1-ol;oxido-oxo-phosphooxyphosphanium

calcium;heptan-1-ol;oxido-oxo-phosphooxyphosphanium (PubChem CID 88678862) has the molecular formula C7H16CaO6P2+2 and a molecular weight of 298.23 g/mol. Its IUPAC name is calcium;heptan-1-ol;oxido-oxo-phosphooxyphosphanium.

Molecular Properties

Compound Namecalcium;heptan-1-ol;oxido-oxo-phosphooxyphosphanium
PubChem CID88678862
Molecular FormulaC7H16CaO6P2+2
Molecular Weight298.23 g/mol
Exact Mass298.00
IUPAC Namecalcium;heptan-1-ol;oxido-oxo-phosphooxyphosphanium
SMILESCCCCCCCO.O=[P+]([O-])O[P+](=O)[O-].[Ca+2]
InChIInChI=1S/C7H16O.Ca.O5P2/c1-2-3-4-5-6-7-8;;1-6(2)5-7(3)4/h8H,2-7H2,1H3;;/q;+2;
InChIKeyCTGZNRFEAALBNP-UHFFFAOYSA-N
XLogP0.61
TPSA109.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

dipotassium;oxido-oxo-phosphooxyphosphanium;pentadecan-1-ol
CID 173412514
tetrasodium;nonan-1-ol;bis(oxido-oxo-phosphooxyphosphanium)
CID 159420357
decan-1-ol;dihydroxy(oxo)phosphanium
CID 162195755
dihydroxy(oxo)phosphanium;tridecan-1-ol
CID 174863686
azane;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;octadecan-1-ol
CID 173412749
bis(dihydroxy(oxo)phosphanium);pentan-1-ol
CID 88669892
calcium;dodecan-1-ol;hydride
CID 173099575
calcium;hydride;undecan-1-ol
CID 174734394
hexan-1-ol;nonane
CID 175106830
heptatriacontan-1-ol
CID 537071
heptan-1-ol;nonan-1-ol
CID 160785033
undecan-1-ol
CID 122455065

Frequently Asked Questions

What is the IUPAC name of calcium;heptan-1-ol;oxido-oxo-phosphooxyphosphanium?
The IUPAC name of calcium;heptan-1-ol;oxido-oxo-phosphooxyphosphanium (CID 88678862) is calcium;heptan-1-ol;oxido-oxo-phosphooxyphosphanium.
What is the SMILES notation for calcium;heptan-1-ol;oxido-oxo-phosphooxyphosphanium?
The canonical SMILES for calcium;heptan-1-ol;oxido-oxo-phosphooxyphosphanium is CCCCCCCO.O=[P+]([O-])O[P+](=O)[O-].[Ca+2].
What is the InChIKey of calcium;heptan-1-ol;oxido-oxo-phosphooxyphosphanium?
The InChIKey is CTGZNRFEAALBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O.Ca.O5P2/c1-2-3-4-5-6-7-8;;1-6(2)5-7(3)4/h8H,2-7H2,1H3;;/q;+2;.
What are the key properties of calcium;heptan-1-ol;oxido-oxo-phosphooxyphosphanium?
calcium;heptan-1-ol;oxido-oxo-phosphooxyphosphanium has a molecular weight of 298.23 g/mol, XLogP of 0.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;heptan-1-ol;oxido-oxo-phosphooxyphosphanium is sourced from PubChem (CID 88678862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).