calcium 2-benzyl-2-ethylpropanedioate

C12H12CaO4 — CID 153423943

IUPACcalcium 2-benzyl-2-ethylpropanedioate
SMILESCCC(Cc1ccccc1)(C(=O)[O-])C(=O)[O-].[Ca+2]
InChIInChI=1S/C12H14O4.Ca/c1-2-12(10(13)14,11(15)16)8-9-6-4-3-5-7-9;/h3-7H,2,8H2,1H3,(H,13,14)(H,15,16);/q;+2/p-2
InChIKeyJGUNGQQHWZJGOA-UHFFFAOYSA-L
MW260.30 g/mol
LogP-1.26
Rot. Bonds5

About calcium 2-benzyl-2-ethylpropanedioate

calcium 2-benzyl-2-ethylpropanedioate (PubChem CID 153423943) has the molecular formula C12H12CaO4 and a molecular weight of 260.30 g/mol. Its IUPAC name is calcium 2-benzyl-2-ethylpropanedioate.

Molecular Properties

Compound Namecalcium 2-benzyl-2-ethylpropanedioate
PubChem CID153423943
Molecular FormulaC12H12CaO4
Molecular Weight260.30 g/mol
Exact Mass260.04
IUPAC Namecalcium 2-benzyl-2-ethylpropanedioate
SMILESCCC(Cc1ccccc1)(C(=O)[O-])C(=O)[O-].[Ca+2]
InChIInChI=1S/C12H14O4.Ca/c1-2-12(10(13)14,11(15)16)8-9-6-4-3-5-7-9;/h3-7H,2,8H2,1H3,(H,13,14)(H,15,16);/q;+2/p-2
InChIKeyJGUNGQQHWZJGOA-UHFFFAOYSA-L
XLogP-1.26
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 5-1.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium;potassium;2-benzyl-2-ethylpropanedioate
CID 139411441
2-benzyl-2-methylbutanoate
CID 53446573
lithium;potassium;2-benzyl-2-ethylpropanedioic acid;hydride
CID 174967849
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
2,2-diethylpropanedioate;bis(diphenyliodanium)
CID 87066824
2-benzyl-2-ethyl-3-oxohexanoic acid
CID 154135206
2-benzyl-2-propylpropanediamide
CID 131715569
2-benzyl-2-pentylpropanedioic acid
CID 141045476
dipotassium;2-benzyl-2-tert-butylpropanedioate
CID 139412006
2-benzyl-2-hydroxybutanoic acid
CID 22013212
2-amino-2-benzylpentanoic acid
CID 24974249
3,3-dibromo-4-phenylbutan-2-one
CID 20690158

Frequently Asked Questions

What is the IUPAC name of calcium 2-benzyl-2-ethylpropanedioate?
The IUPAC name of calcium 2-benzyl-2-ethylpropanedioate (CID 153423943) is calcium 2-benzyl-2-ethylpropanedioate.
What is the SMILES notation for calcium 2-benzyl-2-ethylpropanedioate?
The canonical SMILES for calcium 2-benzyl-2-ethylpropanedioate is CCC(Cc1ccccc1)(C(=O)[O-])C(=O)[O-].[Ca+2].
What is the InChIKey of calcium 2-benzyl-2-ethylpropanedioate?
The InChIKey is JGUNGQQHWZJGOA-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H14O4.Ca/c1-2-12(10(13)14,11(15)16)8-9-6-4-3-5-7-9;/h3-7H,2,8H2,1H3,(H,13,14)(H,15,16);/q;+2/p-2.
What are the key properties of calcium 2-benzyl-2-ethylpropanedioate?
calcium 2-benzyl-2-ethylpropanedioate has a molecular weight of 260.30 g/mol, XLogP of -1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2-benzyl-2-ethylpropanedioate is sourced from PubChem (CID 153423943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).