calcium;hydride;3-methylbut-2-enoic acid

C5H10CaO2 — CID 175564859

IUPACcalcium;hydride;3-methylbut-2-enoic acid
SMILESCC(C)=CC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C5H8O2.Ca.2H/c1-4(2)3-5(6)7;;;/h3H,1-2H3,(H,6,7);;;/q;+2;2*-1
InChIKeyKYGFXLDZPOVORZ-UHFFFAOYSA-N
MW142.21 g/mol
LogP0.88
Rot. Bonds1

About calcium;hydride;3-methylbut-2-enoic acid

calcium;hydride;3-methylbut-2-enoic acid (PubChem CID 175564859) has the molecular formula C5H10CaO2 and a molecular weight of 142.21 g/mol. Its IUPAC name is calcium;hydride;3-methylbut-2-enoic acid.

Molecular Properties

Compound Namecalcium;hydride;3-methylbut-2-enoic acid
PubChem CID175564859
Molecular FormulaC5H10CaO2
Molecular Weight142.21 g/mol
Exact Mass142.03
IUPAC Namecalcium;hydride;3-methylbut-2-enoic acid
SMILESCC(C)=CC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C5H8O2.Ca.2H/c1-4(2)3-5(6)7;;;/h3H,1-2H3,(H,6,7);;;/q;+2;2*-1
InChIKeyKYGFXLDZPOVORZ-UHFFFAOYSA-N
XLogP0.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.21
LogP ≤ 50.88
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

azane;3-methylbut-2-enoic acid
CID 21422194
3-methylbut-2-enoic acid;propan-2-one
CID 174970520
ethene;3-methylbut-2-enoic acid
CID 157400085
dihydroxy(oxo)phosphanium;3-methylbut-2-enoic acid
CID 175383399
2-methylbut-2-enoic acid;3-methylbut-2-enoic acid
CID 158806773
butane-1,3-diol;3-methylbut-2-enoic acid
CID 157144589
3-methylbut-2-enoic acid;propane-1,2,3-triol
CID 161237614
strontium;hydride;(E)-2-methylbut-2-enedioic acid
CID 173151439
(2Z,4E,6Z)-3,6-dimethylocta-2,4,6-trienedioic acid
CID 134855099
CID 139242674
CID 139242674
calcium;sodium;acetic acid;hydride
CID 173169093
sodium;(E)-2-acetylbut-2-enedioic acid;hydride
CID 175067116

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;3-methylbut-2-enoic acid?
The IUPAC name of calcium;hydride;3-methylbut-2-enoic acid (CID 175564859) is calcium;hydride;3-methylbut-2-enoic acid.
What is the SMILES notation for calcium;hydride;3-methylbut-2-enoic acid?
The canonical SMILES for calcium;hydride;3-methylbut-2-enoic acid is CC(C)=CC(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;3-methylbut-2-enoic acid?
The InChIKey is KYGFXLDZPOVORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.Ca.2H/c1-4(2)3-5(6)7;;;/h3H,1-2H3,(H,6,7);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;3-methylbut-2-enoic acid?
calcium;hydride;3-methylbut-2-enoic acid has a molecular weight of 142.21 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;3-methylbut-2-enoic acid is sourced from PubChem (CID 175564859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).