calcium;hydride;2-hydroxybutanedioic acid;methyl prop-2-enoate

C8H14CaO7 — CID 174802880

IUPACcalcium;hydride;2-hydroxybutanedioic acid;methyl prop-2-enoate
SMILESC=CC(=O)OC.O=C(O)CC(O)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C4H6O5.C4H6O2.Ca.2H/c5-2(4(8)9)1-3(6)7;1-3-4(5)6-2;;;/h2,5H,1H2,(H,6,7)(H,8,9);3H,1H2,2H3;;;/q;;+2;2*-1
InChIKeyKWLMFIADMNVJFW-UHFFFAOYSA-N
MW262.27 g/mol
LogP-0.90
Rot. Bonds4

About calcium;hydride;2-hydroxybutanedioic acid;methyl prop-2-enoate

calcium;hydride;2-hydroxybutanedioic acid;methyl prop-2-enoate (PubChem CID 174802880) has the molecular formula C8H14CaO7 and a molecular weight of 262.27 g/mol. Its IUPAC name is calcium;hydride;2-hydroxybutanedioic acid;methyl prop-2-enoate.

Molecular Properties

Compound Namecalcium;hydride;2-hydroxybutanedioic acid;methyl prop-2-enoate
PubChem CID174802880
Molecular FormulaC8H14CaO7
Molecular Weight262.27 g/mol
Exact Mass262.04
IUPAC Namecalcium;hydride;2-hydroxybutanedioic acid;methyl prop-2-enoate
SMILESC=CC(=O)OC.O=C(O)CC(O)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C4H6O5.C4H6O2.Ca.2H/c5-2(4(8)9)1-3(6)7;1-3-4(5)6-2;;;/h2,5H,1H2,(H,6,7)(H,8,9);3H,1H2,2H3;;;/q;;+2;2*-1
InChIKeyKWLMFIADMNVJFW-UHFFFAOYSA-N
XLogP-0.90
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxybutanedioic acid;methyl prop-2-enoate
CID 174899831
lithium;2,4-dihydroxy-4-oxobutanoate;methyl prop-2-enoate
CID 174803207
2-hydroxybutanedioic acid;prop-2-en-1-ol
CID 90283079
ethane-1,1,2-triol;methyl prop-2-enoate
CID 161139379
bis(methyl prop-2-enoate);propane
CID 160610529
carbonic acid;2-hydroxybutanedioic acid
CID 160732172
cobalt;2-hydroxybutanedioic acid
CID 87544145
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
2-hydroxybutanedioic acid;iron
CID 174146167
2-hydroxybutanedioic acid;bis(1-methoxyethanamine)
CID 174560190
2-hydroxybutanedioic acid;1-methoxyethanamine
CID 174560192
chloroform;methyl prop-2-enoate
CID 123529405

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;2-hydroxybutanedioic acid;methyl prop-2-enoate?
The IUPAC name of calcium;hydride;2-hydroxybutanedioic acid;methyl prop-2-enoate (CID 174802880) is calcium;hydride;2-hydroxybutanedioic acid;methyl prop-2-enoate.
What is the SMILES notation for calcium;hydride;2-hydroxybutanedioic acid;methyl prop-2-enoate?
The canonical SMILES for calcium;hydride;2-hydroxybutanedioic acid;methyl prop-2-enoate is C=CC(=O)OC.O=C(O)CC(O)C(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;2-hydroxybutanedioic acid;methyl prop-2-enoate?
The InChIKey is KWLMFIADMNVJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O5.C4H6O2.Ca.2H/c5-2(4(8)9)1-3(6)7;1-3-4(5)6-2;;;/h2,5H,1H2,(H,6,7)(H,8,9);3H,1H2,2H3;;;/q;;+2;2*-1.
What are the key properties of calcium;hydride;2-hydroxybutanedioic acid;methyl prop-2-enoate?
calcium;hydride;2-hydroxybutanedioic acid;methyl prop-2-enoate has a molecular weight of 262.27 g/mol, XLogP of -0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;2-hydroxybutanedioic acid;methyl prop-2-enoate is sourced from PubChem (CID 174802880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).