dicalcium;hydride;2-hydroxyethyl dihydrogen phosphate

C2H11Ca2O5P — CID 174231614

IUPACdicalcium;hydride;2-hydroxyethyl dihydrogen phosphate
SMILESO=P(O)(O)OCCO.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/C2H7O5P.2Ca.4H/c3-1-2-7-8(4,5)6;;;;;;/h3H,1-2H2,(H2,4,5,6);;;;;;/q;2*+2;4*-1
InChIKeyVQZZDJHIYJPMHZ-UHFFFAOYSA-N
MW226.24 g/mol
LogP-1.22
Rot. Bonds3

About dicalcium;hydride;2-hydroxyethyl dihydrogen phosphate

dicalcium;hydride;2-hydroxyethyl dihydrogen phosphate (PubChem CID 174231614) has the molecular formula C2H11Ca2O5P and a molecular weight of 226.24 g/mol. Its IUPAC name is dicalcium;hydride;2-hydroxyethyl dihydrogen phosphate.

Molecular Properties

Compound Namedicalcium;hydride;2-hydroxyethyl dihydrogen phosphate
PubChem CID174231614
Molecular FormulaC2H11Ca2O5P
Molecular Weight226.24 g/mol
Exact Mass225.96
IUPAC Namedicalcium;hydride;2-hydroxyethyl dihydrogen phosphate
SMILESO=P(O)(O)OCCO.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/C2H7O5P.2Ca.4H/c3-1-2-7-8(4,5)6;;;;;;/h3H,1-2H2,(H2,4,5,6);;;;;;/q;2*+2;4*-1
InChIKeyVQZZDJHIYJPMHZ-UHFFFAOYSA-N
XLogP-1.22
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl dihydrogen phosphate;phosphoric acid
CID 155226574
ethene;2-hydroxyethyl dihydrogen phosphate
CID 173023199
dichloronickel;2-hydroxyethyl dihydrogen phosphate;trichloroyttrium
CID 174854669
3-hydroxypropyl dihydrogen phosphate;phosphoric acid
CID 139534091
8-hydroxyoctyl dihydrogen phosphate
CID 87681858
12-hydroxydodecyl dihydrogen phosphate
CID 24830904
calcium;hydride;2-hydroxyethyl(trimethyl)azanium;trimethyl(2-phosphonooxyethyl)azanium;hydrochloride
CID 174999238
9-phosphonooxynonyl dihydrogen phosphate
CID 142711404
10-phosphonooxydecyl dihydrogen phosphate
CID 19764276
calcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium
CID 174453960
ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium
CID 87302200
2-[hydroxy(2-hydroxyethoxy)phosphoryl]ethylphosphonic acid
CID 175439320

Frequently Asked Questions

What is the IUPAC name of dicalcium;hydride;2-hydroxyethyl dihydrogen phosphate?
The IUPAC name of dicalcium;hydride;2-hydroxyethyl dihydrogen phosphate (CID 174231614) is dicalcium;hydride;2-hydroxyethyl dihydrogen phosphate.
What is the SMILES notation for dicalcium;hydride;2-hydroxyethyl dihydrogen phosphate?
The canonical SMILES for dicalcium;hydride;2-hydroxyethyl dihydrogen phosphate is O=P(O)(O)OCCO.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].
What is the InChIKey of dicalcium;hydride;2-hydroxyethyl dihydrogen phosphate?
The InChIKey is VQZZDJHIYJPMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H7O5P.2Ca.4H/c3-1-2-7-8(4,5)6;;;;;;/h3H,1-2H2,(H2,4,5,6);;;;;;/q;2*+2;4*-1.
What are the key properties of dicalcium;hydride;2-hydroxyethyl dihydrogen phosphate?
dicalcium;hydride;2-hydroxyethyl dihydrogen phosphate has a molecular weight of 226.24 g/mol, XLogP of -1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;hydride;2-hydroxyethyl dihydrogen phosphate is sourced from PubChem (CID 174231614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).