calcium;dihydrogen phosphate;propan-2-yl hydrogen phosphate

C3H10CaO8P2 — CID 175259848

IUPACcalcium;dihydrogen phosphate;propan-2-yl hydrogen phosphate
SMILESCC(C)OP(=O)([O-])O.O=P([O-])(O)O.[Ca+2]
InChIInChI=1S/C3H9O4P.Ca.H3O4P/c1-3(2)7-8(4,5)6;;1-5(2,3)4/h3H,1-2H3,(H2,4,5,6);;(H3,1,2,3,4)/q;+2;/p-2
InChIKeyHCHMFSHJMHZJMT-UHFFFAOYSA-L
MW276.13 g/mol
LogP-2.07
Rot. Bonds2

About calcium;dihydrogen phosphate;propan-2-yl hydrogen phosphate

calcium;dihydrogen phosphate;propan-2-yl hydrogen phosphate (PubChem CID 175259848) has the molecular formula C3H10CaO8P2 and a molecular weight of 276.13 g/mol. Its IUPAC name is calcium;dihydrogen phosphate;propan-2-yl hydrogen phosphate.

Molecular Properties

Compound Namecalcium;dihydrogen phosphate;propan-2-yl hydrogen phosphate
PubChem CID175259848
Molecular FormulaC3H10CaO8P2
Molecular Weight276.13 g/mol
Exact Mass275.95
IUPAC Namecalcium;dihydrogen phosphate;propan-2-yl hydrogen phosphate
SMILESCC(C)OP(=O)([O-])O.O=P([O-])(O)O.[Ca+2]
InChIInChI=1S/C3H9O4P.Ca.H3O4P/c1-3(2)7-8(4,5)6;;1-5(2,3)4/h3H,1-2H3,(H2,4,5,6);;(H3,1,2,3,4)/q;+2;/p-2
InChIKeyHCHMFSHJMHZJMT-UHFFFAOYSA-L
XLogP-2.07
TPSA150.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 5-2.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dihydrogen phosphate;tetramethylphosphanium
CID 71359633
copper bis(dipropan-2-yl phosphate)
CID 159825108
dipropan-2-yl hydrogen phosphate;N-methylmethanamine
CID 14117486
hexakis(dihydrogen phosphate);molybdenum
CID 18504359
2,6-dimethylheptan-4-yl hydrogen phosphate
CID 21117595
fluoro propan-2-yl hydrogen phosphate
CID 22590861
potassium;hydride;propan-2-yl dihydrogen phosphate
CID 173374044
[hydroxy(phosphonooxy)phosphoryl] propan-2-yl hydrogen phosphate
CID 59471512
ethenyl propan-2-yl hydrogen phosphate
CID 101139347
1,3-dihydroxypropan-2-yl hydrogen phosphate
CID 66557594
N,N-dimethyl-propan-2-yloxyphosphonamidic acid
CID 14117490
fluoro(methyl)phosphinic acid;2-[fluoro(methyl)phosphoryl]oxypropane
CID 87088477

Frequently Asked Questions

What is the IUPAC name of calcium;dihydrogen phosphate;propan-2-yl hydrogen phosphate?
The IUPAC name of calcium;dihydrogen phosphate;propan-2-yl hydrogen phosphate (CID 175259848) is calcium;dihydrogen phosphate;propan-2-yl hydrogen phosphate.
What is the SMILES notation for calcium;dihydrogen phosphate;propan-2-yl hydrogen phosphate?
The canonical SMILES for calcium;dihydrogen phosphate;propan-2-yl hydrogen phosphate is CC(C)OP(=O)([O-])O.O=P([O-])(O)O.[Ca+2].
What is the InChIKey of calcium;dihydrogen phosphate;propan-2-yl hydrogen phosphate?
The InChIKey is HCHMFSHJMHZJMT-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H9O4P.Ca.H3O4P/c1-3(2)7-8(4,5)6;;1-5(2,3)4/h3H,1-2H3,(H2,4,5,6);;(H3,1,2,3,4)/q;+2;/p-2.
What are the key properties of calcium;dihydrogen phosphate;propan-2-yl hydrogen phosphate?
calcium;dihydrogen phosphate;propan-2-yl hydrogen phosphate has a molecular weight of 276.13 g/mol, XLogP of -2.07, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;dihydrogen phosphate;propan-2-yl hydrogen phosphate is sourced from PubChem (CID 175259848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).