hexacalcium;hydride;2-hydroxypropanoic acid;phosphoric acid

C3H24Ca6O11P2 — CID 173158214

IUPAChexacalcium;hydride;2-hydroxypropanoic acid;phosphoric acid
SMILESCC(O)C(=O)O.O=P(O)(O)O.O=P(O)(O)O.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-]
InChIInChI=1S/C3H6O3.6Ca.2H3O4P.12H/c1-2(4)3(5)6;;;;;;;2*1-5(2,3)4;;;;;;;;;;;;/h2,4H,1H3,(H,5,6);;;;;;;2*(H3,1,2,3,4);;;;;;;;;;;;/q;6*+2;;;12*-1
InChIKeyXQWFDVRHUWCRIA-UHFFFAOYSA-N
MW538.63 g/mol
LogP-3.34
Rot. Bonds1

About hexacalcium;hydride;2-hydroxypropanoic acid;phosphoric acid

hexacalcium;hydride;2-hydroxypropanoic acid;phosphoric acid (PubChem CID 173158214) has the molecular formula C3H24Ca6O11P2 and a molecular weight of 538.63 g/mol. Its IUPAC name is hexacalcium;hydride;2-hydroxypropanoic acid;phosphoric acid.

Molecular Properties

Compound Namehexacalcium;hydride;2-hydroxypropanoic acid;phosphoric acid
PubChem CID173158214
Molecular FormulaC3H24Ca6O11P2
Molecular Weight538.63 g/mol
Exact Mass537.85
IUPAC Namehexacalcium;hydride;2-hydroxypropanoic acid;phosphoric acid
SMILESCC(O)C(=O)O.O=P(O)(O)O.O=P(O)(O)O.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-]
InChIInChI=1S/C3H6O3.6Ca.2H3O4P.12H/c1-2(4)3(5)6;;;;;;;2*1-5(2,3)4;;;;;;;;;;;;/h2,4H,1H3,(H,5,6);;;;;;;2*(H3,1,2,3,4);;;;;;;;;;;;/q;6*+2;;;12*-1
InChIKeyXQWFDVRHUWCRIA-UHFFFAOYSA-N
XLogP-3.34
TPSA213.05 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 5-3.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

calcium;hydride;2-hydroxypropanoic acid;tetrahydrate
CID 173372729
calcium;hydride;2-hydroxypropanoic acid;dihydrate
CID 173144735
tricalcium;carbonic acid;hydride;2-hydroxypropanoic acid
CID 174343261
calcium hexakis(2-hydroxypropanoic acid)
CID 162368187
pentaheptacontacalcium;(2-hydroxypropanoic acid)
CID 173046474
calcium;azane;hydride;2-hydroxypropanoic acid;zirconium
CID 173461557
hydride;2-hydroxypropanoic acid;rubidium(1+)
CID 173047351
calcium;hydron;2-hydroxypropanoic acid
CID 173451466
tridecasodium;hydride;pentakis(2-hydroxypropanoic acid)
CID 173456242
dilithium;hydride;2-hydroxypropanoic acid
CID 174731520
2-hydroxypropanoic acid
CID 87075455
potassium;dihydrogen phosphate;2-hydroxypropanoic acid
CID 174779739

Frequently Asked Questions

What is the IUPAC name of hexacalcium;hydride;2-hydroxypropanoic acid;phosphoric acid?
The IUPAC name of hexacalcium;hydride;2-hydroxypropanoic acid;phosphoric acid (CID 173158214) is hexacalcium;hydride;2-hydroxypropanoic acid;phosphoric acid.
What is the SMILES notation for hexacalcium;hydride;2-hydroxypropanoic acid;phosphoric acid?
The canonical SMILES for hexacalcium;hydride;2-hydroxypropanoic acid;phosphoric acid is CC(O)C(=O)O.O=P(O)(O)O.O=P(O)(O)O.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].
What is the InChIKey of hexacalcium;hydride;2-hydroxypropanoic acid;phosphoric acid?
The InChIKey is XQWFDVRHUWCRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O3.6Ca.2H3O4P.12H/c1-2(4)3(5)6;;;;;;;2*1-5(2,3)4;;;;;;;;;;;;/h2,4H,1H3,(H,5,6);;;;;;;2*(H3,1,2,3,4);;;;;;;;;;;;/q;6*+2;;;12*-1.
What are the key properties of hexacalcium;hydride;2-hydroxypropanoic acid;phosphoric acid?
hexacalcium;hydride;2-hydroxypropanoic acid;phosphoric acid has a molecular weight of 538.63 g/mol, XLogP of -3.34, 1 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexacalcium;hydride;2-hydroxypropanoic acid;phosphoric acid is sourced from PubChem (CID 173158214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).