calcium 2,2,3,3-tetrakis[(E)-prop-1-enyl]butanedioate

C16H20CaO4 — CID 19764208

IUPACcalcium 2,2,3,3-tetrakis[(E)-prop-1-enyl]butanedioate
SMILESC/C=C/C(/C=C/C)(C(=O)[O-])C(/C=C/C)(/C=C/C)C(=O)[O-].[Ca+2]
InChIInChI=1S/C16H22O4.Ca/c1-5-9-15(10-6-2,13(17)18)16(11-7-3,12-8-4)14(19)20;/h5-12H,1-4H3,(H,17,18)(H,19,20);/q;+2/p-2/b9-5+,10-6+,11-7+,12-8+;
InChIKeyMREFIUWWWJGVMD-HPDMOCHCSA-L
MW316.41 g/mol
LogP0.38
Rot. Bonds7

About calcium 2,2,3,3-tetrakis[(E)-prop-1-enyl]butanedioate

calcium 2,2,3,3-tetrakis[(E)-prop-1-enyl]butanedioate (PubChem CID 19764208) has the molecular formula C16H20CaO4 and a molecular weight of 316.41 g/mol. Its IUPAC name is calcium 2,2,3,3-tetrakis[(E)-prop-1-enyl]butanedioate.

Molecular Properties

Compound Namecalcium 2,2,3,3-tetrakis[(E)-prop-1-enyl]butanedioate
PubChem CID19764208
Molecular FormulaC16H20CaO4
Molecular Weight316.41 g/mol
Exact Mass316.10
IUPAC Namecalcium 2,2,3,3-tetrakis[(E)-prop-1-enyl]butanedioate
SMILESC/C=C/C(/C=C/C)(C(=O)[O-])C(/C=C/C)(/C=C/C)C(=O)[O-].[Ca+2]
InChIInChI=1S/C16H22O4.Ca/c1-5-9-15(10-6-2,13(17)18)16(11-7-3,12-8-4)14(19)20;/h5-12H,1-4H3,(H,17,18)(H,19,20);/q;+2/p-2/b9-5+,10-6+,11-7+,12-8+;
InChIKeyMREFIUWWWJGVMD-HPDMOCHCSA-L
XLogP0.38
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium 2,2,3,3-tetrakis[(E)-prop-1-enyl]butanedioate?
The IUPAC name of calcium 2,2,3,3-tetrakis[(E)-prop-1-enyl]butanedioate (CID 19764208) is calcium 2,2,3,3-tetrakis[(E)-prop-1-enyl]butanedioate.
What is the SMILES notation for calcium 2,2,3,3-tetrakis[(E)-prop-1-enyl]butanedioate?
The canonical SMILES for calcium 2,2,3,3-tetrakis[(E)-prop-1-enyl]butanedioate is C/C=C/C(/C=C/C)(C(=O)[O-])C(/C=C/C)(/C=C/C)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium 2,2,3,3-tetrakis[(E)-prop-1-enyl]butanedioate?
The InChIKey is MREFIUWWWJGVMD-HPDMOCHCSA-L. The full InChI is InChI=1S/C16H22O4.Ca/c1-5-9-15(10-6-2,13(17)18)16(11-7-3,12-8-4)14(19)20;/h5-12H,1-4H3,(H,17,18)(H,19,20);/q;+2/p-2/b9-5+,10-6+,11-7+,12-8+;.
What are the key properties of calcium 2,2,3,3-tetrakis[(E)-prop-1-enyl]butanedioate?
calcium 2,2,3,3-tetrakis[(E)-prop-1-enyl]butanedioate has a molecular weight of 316.41 g/mol, XLogP of 0.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2,2,3,3-tetrakis[(E)-prop-1-enyl]butanedioate is sourced from PubChem (CID 19764208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).