calcium prop-2-enyl phosphate

C3H5CaO4P — CID 87200965

IUPACcalcium prop-2-enyl phosphate
SMILESC=CCOP(=O)([O-])[O-].[Ca+2]
InChIInChI=1S/C3H7O4P.Ca/c1-2-3-7-8(4,5)6;/h2H,1,3H2,(H2,4,5,6);/q;+2/p-2
InChIKeySAIFPGJBGVQTIH-UHFFFAOYSA-L
MW176.12 g/mol
LogP-1.36
Rot. Bonds3

About calcium prop-2-enyl phosphate

calcium prop-2-enyl phosphate (PubChem CID 87200965) has the molecular formula C3H5CaO4P and a molecular weight of 176.12 g/mol. Its IUPAC name is calcium prop-2-enyl phosphate.

Molecular Properties

Compound Namecalcium prop-2-enyl phosphate
PubChem CID87200965
Molecular FormulaC3H5CaO4P
Molecular Weight176.12 g/mol
Exact Mass175.96
IUPAC Namecalcium prop-2-enyl phosphate
SMILESC=CCOP(=O)([O-])[O-].[Ca+2]
InChIInChI=1S/C3H7O4P.Ca/c1-2-3-7-8(4,5)6;/h2H,1,3H2,(H2,4,5,6);/q;+2/p-2
InChIKeySAIFPGJBGVQTIH-UHFFFAOYSA-L
XLogP-1.36
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 5-1.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze calcium prop-2-enyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of calcium prop-2-enyl phosphate?
The IUPAC name of calcium prop-2-enyl phosphate (CID 87200965) is calcium prop-2-enyl phosphate.
What is the SMILES notation for calcium prop-2-enyl phosphate?
The canonical SMILES for calcium prop-2-enyl phosphate is C=CCOP(=O)([O-])[O-].[Ca+2].
What is the InChIKey of calcium prop-2-enyl phosphate?
The InChIKey is SAIFPGJBGVQTIH-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H7O4P.Ca/c1-2-3-7-8(4,5)6;/h2H,1,3H2,(H2,4,5,6);/q;+2/p-2.
What are the key properties of calcium prop-2-enyl phosphate?
calcium prop-2-enyl phosphate has a molecular weight of 176.12 g/mol, XLogP of -1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium prop-2-enyl phosphate is sourced from PubChem (CID 87200965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).