calcium;prop-2-enoic acid;dichloride

C3H4CaCl2O2 — CID 172857747

IUPACcalcium;prop-2-enoic acid;dichloride
SMILESC=CC(=O)O.[Ca+2].[Cl-].[Cl-]
InChIInChI=1S/C3H4O2.Ca.2ClH/c1-2-3(4)5;;;/h2H,1H2,(H,4,5);;2*1H/q;+2;;/p-2
InChIKeyYYEQHIXJBSSBJU-UHFFFAOYSA-L
MW183.05 g/mol
LogP-6.12
Rot. Bonds1

About calcium;prop-2-enoic acid;dichloride

calcium;prop-2-enoic acid;dichloride (PubChem CID 172857747) has the molecular formula C3H4CaCl2O2 and a molecular weight of 183.05 g/mol. Its IUPAC name is calcium;prop-2-enoic acid;dichloride.

Molecular Properties

Compound Namecalcium;prop-2-enoic acid;dichloride
PubChem CID172857747
Molecular FormulaC3H4CaCl2O2
Molecular Weight183.05 g/mol
Exact Mass181.92
IUPAC Namecalcium;prop-2-enoic acid;dichloride
SMILESC=CC(=O)O.[Ca+2].[Cl-].[Cl-]
InChIInChI=1S/C3H4O2.Ca.2ClH/c1-2-3(4)5;;;/h2H,1H2,(H,4,5);;2*1H/q;+2;;/p-2
InChIKeyYYEQHIXJBSSBJU-UHFFFAOYSA-L
XLogP-6.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.05
LogP ≤ 5-6.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

disilver;bis(prop-2-enoic acid);bromide;chloride
CID 173437465
Acrylic acid potassium salt
CID 87124626
prop-2-enoic acid;hydrochloride
CID 22354205
bis(prop-2-enoic acid);hydrochloride
CID 88811054
CID 87061462
CID 87061462
cerium;bis(prop-2-enoic acid)
CID 169316659
iron(2+);prop-2-enoic acid
CID 10290804
prop-2-enoic acid;hexahydrate
CID 172682107
azane;prop-2-enoic acid
CID 173158019
lutetium;tris(prop-2-enoic acid)
CID 168865611
prop-2-enoic acid;pentahydrobromide
CID 172798031
methylalumane;tris(prop-2-enoic acid);hydrochloride
CID 173359829

Frequently Asked Questions

What is the IUPAC name of calcium;prop-2-enoic acid;dichloride?
The IUPAC name of calcium;prop-2-enoic acid;dichloride (CID 172857747) is calcium;prop-2-enoic acid;dichloride.
What is the SMILES notation for calcium;prop-2-enoic acid;dichloride?
The canonical SMILES for calcium;prop-2-enoic acid;dichloride is C=CC(=O)O.[Ca+2].[Cl-].[Cl-].
What is the InChIKey of calcium;prop-2-enoic acid;dichloride?
The InChIKey is YYEQHIXJBSSBJU-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H4O2.Ca.2ClH/c1-2-3(4)5;;;/h2H,1H2,(H,4,5);;2*1H/q;+2;;/p-2.
What are the key properties of calcium;prop-2-enoic acid;dichloride?
calcium;prop-2-enoic acid;dichloride has a molecular weight of 183.05 g/mol, XLogP of -6.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;prop-2-enoic acid;dichloride is sourced from PubChem (CID 172857747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).