tricalcium;hydride;(E)-4-oxo-4-phosphonooxybut-2-enoic acid

C4H11Ca3O7P — CID 173191619

IUPACtricalcium;hydride;(E)-4-oxo-4-phosphonooxybut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OP(=O)(O)O.[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-]
InChIInChI=1S/C4H5O7P.3Ca.6H/c5-3(6)1-2-4(7)11-12(8,9)10;;;;;;;;;/h1-2H,(H,5,6)(H2,8,9,10);;;;;;;;;/q;3*+2;6*-1/b2-1+;;;;;;;;;
InChIKeyPXBUATGMBWBIIE-KMQGBTNHSA-N
MW322.33 g/mol
LogP-1.20
Rot. Bonds3

About tricalcium;hydride;(E)-4-oxo-4-phosphonooxybut-2-enoic acid

tricalcium;hydride;(E)-4-oxo-4-phosphonooxybut-2-enoic acid (PubChem CID 173191619) has the molecular formula C4H11Ca3O7P and a molecular weight of 322.33 g/mol. Its IUPAC name is tricalcium;hydride;(E)-4-oxo-4-phosphonooxybut-2-enoic acid.

Molecular Properties

Compound Nametricalcium;hydride;(E)-4-oxo-4-phosphonooxybut-2-enoic acid
PubChem CID173191619
Molecular FormulaC4H11Ca3O7P
Molecular Weight322.33 g/mol
Exact Mass321.91
IUPAC Nametricalcium;hydride;(E)-4-oxo-4-phosphonooxybut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OP(=O)(O)O.[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-]
InChIInChI=1S/C4H5O7P.3Ca.6H/c5-3(6)1-2-4(7)11-12(8,9)10;;;;;;;;;/h1-2H,(H,5,6)(H2,8,9,10);;;;;;;;;/q;3*+2;6*-1/b2-1+;;;;;;;;;
InChIKeyPXBUATGMBWBIIE-KMQGBTNHSA-N
XLogP-1.20
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(E)-4-oxo-4-phosphonooxybut-2-enoic acid
CID 173191620
(Z)-but-2-enedioic acid;phosphono dihydrogen phosphate
CID 175171022
dicalcium;hydride;phosphono hydrogen carbonate
CID 173003816
hexacalcium;diphosphono carbonate;hydride
CID 173199692
dilithium;hydride;phosphono hydrogen carbonate
CID 174596841
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
potassium;sodium;hydride;phosphono hydrogen carbonate
CID 174050740
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
trisodium;hydride;phosphono hydrogen carbonate;dodecahydrate
CID 175560096
sodium;(Z)-but-2-enedioic acid;hydride;lanthanum
CID 174878095
tris(but-2-enedioic acid);hydrate
CID 173409563
(E)-but-2-enedioic acid;iron
CID 5478817

Frequently Asked Questions

What is the IUPAC name of tricalcium;hydride;(E)-4-oxo-4-phosphonooxybut-2-enoic acid?
The IUPAC name of tricalcium;hydride;(E)-4-oxo-4-phosphonooxybut-2-enoic acid (CID 173191619) is tricalcium;hydride;(E)-4-oxo-4-phosphonooxybut-2-enoic acid.
What is the SMILES notation for tricalcium;hydride;(E)-4-oxo-4-phosphonooxybut-2-enoic acid?
The canonical SMILES for tricalcium;hydride;(E)-4-oxo-4-phosphonooxybut-2-enoic acid is O=C(O)/C=C/C(=O)OP(=O)(O)O.[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].
What is the InChIKey of tricalcium;hydride;(E)-4-oxo-4-phosphonooxybut-2-enoic acid?
The InChIKey is PXBUATGMBWBIIE-KMQGBTNHSA-N. The full InChI is InChI=1S/C4H5O7P.3Ca.6H/c5-3(6)1-2-4(7)11-12(8,9)10;;;;;;;;;/h1-2H,(H,5,6)(H2,8,9,10);;;;;;;;;/q;3*+2;6*-1/b2-1+;;;;;;;;;.
What are the key properties of tricalcium;hydride;(E)-4-oxo-4-phosphonooxybut-2-enoic acid?
tricalcium;hydride;(E)-4-oxo-4-phosphonooxybut-2-enoic acid has a molecular weight of 322.33 g/mol, XLogP of -1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tricalcium;hydride;(E)-4-oxo-4-phosphonooxybut-2-enoic acid is sourced from PubChem (CID 173191619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).