calcium;ethane-1,2-diol;hydride;prop-2-enoic acid

C5H12CaO4 — CID 174540831

IUPACcalcium;ethane-1,2-diol;hydride;prop-2-enoic acid
SMILESC=CC(=O)O.OCCO.[Ca+2].[H-].[H-]
InChIInChI=1S/C3H4O2.C2H6O2.Ca.2H/c1-2-3(4)5;3-1-2-4;;;/h2H,1H2,(H,4,5);3-4H,1-2H2;;;/q;;+2;2*-1
InChIKeyBBGWCVKAPZLUKZ-UHFFFAOYSA-N
MW176.22 g/mol
LogP-0.93
Rot. Bonds2

About calcium;ethane-1,2-diol;hydride;prop-2-enoic acid

calcium;ethane-1,2-diol;hydride;prop-2-enoic acid (PubChem CID 174540831) has the molecular formula C5H12CaO4 and a molecular weight of 176.22 g/mol. Its IUPAC name is calcium;ethane-1,2-diol;hydride;prop-2-enoic acid.

Molecular Properties

Compound Namecalcium;ethane-1,2-diol;hydride;prop-2-enoic acid
PubChem CID174540831
Molecular FormulaC5H12CaO4
Molecular Weight176.22 g/mol
Exact Mass176.04
IUPAC Namecalcium;ethane-1,2-diol;hydride;prop-2-enoic acid
SMILESC=CC(=O)O.OCCO.[Ca+2].[H-].[H-]
InChIInChI=1S/C3H4O2.C2H6O2.Ca.2H/c1-2-3(4)5;3-1-2-4;;;/h2H,1H2,(H,4,5);3-4H,1-2H2;;;/q;;+2;2*-1
InChIKeyBBGWCVKAPZLUKZ-UHFFFAOYSA-N
XLogP-0.93
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid)
CID 173073218
ethane-1,2-diol;tetrakis(prop-2-enoic acid)
CID 157215005
calcium;prop-2-enoic acid;dichloride
CID 172857747
propan-1-ol;tetrakis(prop-2-enoic acid)
CID 158521080
2-aminoethanol;prop-2-enoic acid
CID 19812730
bis(ethane-1,2-diol);2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173402530
prop-2-enoic acid;silylmethanol
CID 175499184
calcium;(Z)-but-2-enedioic acid;hydride;prop-2-enoic acid
CID 175078165
ethanol;prop-2-enoic acid
CID 159350313
prop-2-enoic acid;hexahydrate
CID 172682107
azane;prop-2-enoic acid
CID 173158019
prop-2-enoic acid;hydrochloride
CID 22354205

Frequently Asked Questions

What is the IUPAC name of calcium;ethane-1,2-diol;hydride;prop-2-enoic acid?
The IUPAC name of calcium;ethane-1,2-diol;hydride;prop-2-enoic acid (CID 174540831) is calcium;ethane-1,2-diol;hydride;prop-2-enoic acid.
What is the SMILES notation for calcium;ethane-1,2-diol;hydride;prop-2-enoic acid?
The canonical SMILES for calcium;ethane-1,2-diol;hydride;prop-2-enoic acid is C=CC(=O)O.OCCO.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;ethane-1,2-diol;hydride;prop-2-enoic acid?
The InChIKey is BBGWCVKAPZLUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2.C2H6O2.Ca.2H/c1-2-3(4)5;3-1-2-4;;;/h2H,1H2,(H,4,5);3-4H,1-2H2;;;/q;;+2;2*-1.
What are the key properties of calcium;ethane-1,2-diol;hydride;prop-2-enoic acid?
calcium;ethane-1,2-diol;hydride;prop-2-enoic acid has a molecular weight of 176.22 g/mol, XLogP of -0.93, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;ethane-1,2-diol;hydride;prop-2-enoic acid is sourced from PubChem (CID 174540831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).