calcium 2-hydroxypropyl phosphate

C3H7CaO5P — CID 20976017

IUPACcalcium 2-hydroxypropyl phosphate
SMILESCC(O)COP(=O)([O-])[O-].[Ca+2]
InChIInChI=1S/C3H9O5P.Ca/c1-3(4)2-8-9(5,6)7;/h3-4H,2H2,1H3,(H2,5,6,7);/q;+2/p-2
InChIKeyNGMFYNFBGFKRPD-UHFFFAOYSA-L
MW194.14 g/mol
LogP-2.17
Rot. Bonds3

About calcium 2-hydroxypropyl phosphate

calcium 2-hydroxypropyl phosphate (PubChem CID 20976017) has the molecular formula C3H7CaO5P and a molecular weight of 194.14 g/mol. Its IUPAC name is calcium 2-hydroxypropyl phosphate.

Molecular Properties

Compound Namecalcium 2-hydroxypropyl phosphate
PubChem CID20976017
Molecular FormulaC3H7CaO5P
Molecular Weight194.14 g/mol
Exact Mass193.97
IUPAC Namecalcium 2-hydroxypropyl phosphate
SMILESCC(O)COP(=O)([O-])[O-].[Ca+2]
InChIInChI=1S/C3H9O5P.Ca/c1-3(4)2-8-9(5,6)7;/h3-4H,2H2,1H3,(H2,5,6,7);/q;+2/p-2
InChIKeyNGMFYNFBGFKRPD-UHFFFAOYSA-L
XLogP-2.17
TPSA92.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.14
LogP ≤ 5-2.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl phosphate
CID 22629809
[(2S)-2,3-dihydroxypropyl] phosphate
CID 7048685
disodium;[(2R)-2,3-dihydroxypropyl] phosphate
CID 73416363
propyl phosphate;bis(tetramethylphosphanium)
CID 87474534
1-[methoxy(methyl)phosphoryl]oxypropan-2-ol
CID 14451329
sodium 2-hydroxypropyl (4-methoxyphenyl) phosphate
CID 101457626
dipotassium;2,3-dihydroxypropyl phosphate;trihydrate
CID 23617466
tetrasodium ethyl phosphate
CID 141178132
disodium;ethyl phosphate
CID 11970393
[1-hydroxy-1-[hydroxy(2-hydroxypropoxy)phosphoryl]ethyl]-(2-hydroxypropoxy)phosphinic acid
CID 101034790
trisodium;propan-2-ol;phosphate
CID 174993570
barium(2+);ethyl phosphate
CID 12691393

Frequently Asked Questions

What is the IUPAC name of calcium 2-hydroxypropyl phosphate?
The IUPAC name of calcium 2-hydroxypropyl phosphate (CID 20976017) is calcium 2-hydroxypropyl phosphate.
What is the SMILES notation for calcium 2-hydroxypropyl phosphate?
The canonical SMILES for calcium 2-hydroxypropyl phosphate is CC(O)COP(=O)([O-])[O-].[Ca+2].
What is the InChIKey of calcium 2-hydroxypropyl phosphate?
The InChIKey is NGMFYNFBGFKRPD-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H9O5P.Ca/c1-3(4)2-8-9(5,6)7;/h3-4H,2H2,1H3,(H2,5,6,7);/q;+2/p-2.
What are the key properties of calcium 2-hydroxypropyl phosphate?
calcium 2-hydroxypropyl phosphate has a molecular weight of 194.14 g/mol, XLogP of -2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2-hydroxypropyl phosphate is sourced from PubChem (CID 20976017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).