calcium;carboxy 2-hydroxypropanoate;hydride

C4H8CaO5 — CID 174466571

IUPACcalcium;carboxy 2-hydroxypropanoate;hydride
SMILESCC(O)C(=O)OC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C4H6O5.Ca.2H/c1-2(5)3(6)9-4(7)8;;;/h2,5H,1H3,(H,7,8);;;/q;+2;2*-1
InChIKeyCHJIURMFBTXKLZ-UHFFFAOYSA-N
MW176.18 g/mol
LogP-0.57
Rot. Bonds1

About calcium;carboxy 2-hydroxypropanoate;hydride

calcium;carboxy 2-hydroxypropanoate;hydride (PubChem CID 174466571) has the molecular formula C4H8CaO5 and a molecular weight of 176.18 g/mol. Its IUPAC name is calcium;carboxy 2-hydroxypropanoate;hydride.

Molecular Properties

Compound Namecalcium;carboxy 2-hydroxypropanoate;hydride
PubChem CID174466571
Molecular FormulaC4H8CaO5
Molecular Weight176.18 g/mol
Exact Mass176.00
IUPAC Namecalcium;carboxy 2-hydroxypropanoate;hydride
SMILESCC(O)C(=O)OC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C4H6O5.Ca.2H/c1-2(5)3(6)9-4(7)8;;;/h2,5H,1H3,(H,7,8);;;/q;+2;2*-1
InChIKeyCHJIURMFBTXKLZ-UHFFFAOYSA-N
XLogP-0.57
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

calcium;alumane;hydride;2-hydroxypropanoyl 2-hydroxypropanoate
CID 173336900
carboxy 2,3-dihydroxybutanoate
CID 168863417
calcium;amino 2-hydroxypropanoate;hydride
CID 173433057
calcium;hydride;phosphanyl 2-hydroxypropanoate
CID 174498775
2,3-dihydroxy-4-(2-hydroxypropanoyloxy)-4-oxobutanoic acid
CID 88640812
dicalcium;carboxy hydrogen carbonate;hydride
CID 174530537
4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid
CID 154353542
calcium;hydride;2-hydroxypropanoic acid;tetrahydrate
CID 173372729
calcium;hydride;2-hydroxypropanoic acid;dihydrate
CID 173144735
tricalcium;carbonic acid;hydride;2-hydroxypropanoic acid
CID 174343261
(2-aminoacetyl) 2-hydroxypropanoate
CID 87499262
1-O-carboxy 3-O-methyl 2-hydroxypropanedioate
CID 88788844

Frequently Asked Questions

What is the IUPAC name of calcium;carboxy 2-hydroxypropanoate;hydride?
The IUPAC name of calcium;carboxy 2-hydroxypropanoate;hydride (CID 174466571) is calcium;carboxy 2-hydroxypropanoate;hydride.
What is the SMILES notation for calcium;carboxy 2-hydroxypropanoate;hydride?
The canonical SMILES for calcium;carboxy 2-hydroxypropanoate;hydride is CC(O)C(=O)OC(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;carboxy 2-hydroxypropanoate;hydride?
The InChIKey is CHJIURMFBTXKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O5.Ca.2H/c1-2(5)3(6)9-4(7)8;;;/h2,5H,1H3,(H,7,8);;;/q;+2;2*-1.
What are the key properties of calcium;carboxy 2-hydroxypropanoate;hydride?
calcium;carboxy 2-hydroxypropanoate;hydride has a molecular weight of 176.18 g/mol, XLogP of -0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;carboxy 2-hydroxypropanoate;hydride is sourced from PubChem (CID 174466571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).