calcium propanoyl phosphate

C3H5CaO5P — CID 141372314

IUPACcalcium propanoyl phosphate
SMILESCCC(=O)OP(=O)([O-])[O-].[Ca+2]
InChIInChI=1S/C3H7O5P.Ca/c1-2-3(4)8-9(5,6)7;/h2H2,1H3,(H2,5,6,7);/q;+2/p-2
InChIKeyDFGHNMXNLYTSGP-UHFFFAOYSA-L
MW192.12 g/mol
LogP-1.61
Rot. Bonds2

About calcium propanoyl phosphate

calcium propanoyl phosphate (PubChem CID 141372314) has the molecular formula C3H5CaO5P and a molecular weight of 192.12 g/mol. Its IUPAC name is calcium propanoyl phosphate.

Molecular Properties

Compound Namecalcium propanoyl phosphate
PubChem CID141372314
Molecular FormulaC3H5CaO5P
Molecular Weight192.12 g/mol
Exact Mass191.95
IUPAC Namecalcium propanoyl phosphate
SMILESCCC(=O)OP(=O)([O-])[O-].[Ca+2]
InChIInChI=1S/C3H7O5P.Ca/c1-2-3(4)8-9(5,6)7;/h2H2,1H3,(H2,5,6,7);/q;+2/p-2
InChIKeyDFGHNMXNLYTSGP-UHFFFAOYSA-L
XLogP-1.61
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.12
LogP ≤ 5-1.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

di(propanoyloxy)phosphoryl propanoate
CID 23615441
calcium (2-aminoacetyl) phosphate
CID 170308225
pentanoyl phosphate
CID 149253052
dipotassium;(2-aminoacetyl) phosphate
CID 22483641
propanoyl (113C)propanoate
CID 91179573
di(propanoyloxy)alumanyl propanoate
CID 16703977
dialuminum;tris([(3S,4R)-3,4,5-trihydroxypentanoyl] phosphate)
CID 23569196
disodium;butanoyloxy-[[butanoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate
CID 10252021
CID 22966943
CID 22966943
trisodium;propanoate
CID 86625665
sodium oxido-oxo-propanoyloxyphosphanium
CID 146198101
disodium;carboxy propanoate;hydride
CID 174329569

Frequently Asked Questions

What is the IUPAC name of calcium propanoyl phosphate?
The IUPAC name of calcium propanoyl phosphate (CID 141372314) is calcium propanoyl phosphate.
What is the SMILES notation for calcium propanoyl phosphate?
The canonical SMILES for calcium propanoyl phosphate is CCC(=O)OP(=O)([O-])[O-].[Ca+2].
What is the InChIKey of calcium propanoyl phosphate?
The InChIKey is DFGHNMXNLYTSGP-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H7O5P.Ca/c1-2-3(4)8-9(5,6)7;/h2H2,1H3,(H2,5,6,7);/q;+2/p-2.
What are the key properties of calcium propanoyl phosphate?
calcium propanoyl phosphate has a molecular weight of 192.12 g/mol, XLogP of -1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium propanoyl phosphate is sourced from PubChem (CID 141372314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).