calcium;2-(2,5-dioxopyrrol-1-yl)undecanoate;prop-2-enoate

C18H25CaNO6 — CID 66635943

IUPACcalcium;2-(2,5-dioxopyrrol-1-yl)undecanoate;prop-2-enoate
SMILESC=CC(=O)[O-].CCCCCCCCCC(C(=O)[O-])N1C(=O)C=CC1=O.[Ca+2]
InChIInChI=1S/C15H23NO4.C3H4O2.Ca/c1-2-3-4-5-6-7-8-9-12(15(19)20)16-13(17)10-11-14(16)18;1-2-3(4)5;/h10-12H,2-9H2,1H3,(H,19,20);2H,1H2,(H,4,5);/q;;+2/p-2
InChIKeyCFUJTGXUKPCBRY-UHFFFAOYSA-L
MW391.48 g/mol
LogP-0.29
Rot. Bonds11

About calcium;2-(2,5-dioxopyrrol-1-yl)undecanoate;prop-2-enoate

calcium;2-(2,5-dioxopyrrol-1-yl)undecanoate;prop-2-enoate (PubChem CID 66635943) has the molecular formula C18H25CaNO6 and a molecular weight of 391.48 g/mol. Its IUPAC name is calcium;2-(2,5-dioxopyrrol-1-yl)undecanoate;prop-2-enoate.

Molecular Properties

Compound Namecalcium;2-(2,5-dioxopyrrol-1-yl)undecanoate;prop-2-enoate
PubChem CID66635943
Molecular FormulaC18H25CaNO6
Molecular Weight391.48 g/mol
Exact Mass391.13
IUPAC Namecalcium;2-(2,5-dioxopyrrol-1-yl)undecanoate;prop-2-enoate
SMILESC=CC(=O)[O-].CCCCCCCCCC(C(=O)[O-])N1C(=O)C=CC1=O.[Ca+2]
InChIInChI=1S/C15H23NO4.C3H4O2.Ca/c1-2-3-4-5-6-7-8-9-12(15(19)20)16-13(17)10-11-14(16)18;1-2-3(4)5;/h10-12H,2-9H2,1H3,(H,19,20);2H,1H2,(H,4,5);/q;;+2/p-2
InChIKeyCFUJTGXUKPCBRY-UHFFFAOYSA-L
XLogP-0.29
TPSA117.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

zinc;2-(2,5-dioxopyrrol-1-yl)undecanoate;prop-2-enoate
CID 66635941
2-(2,5-dioxopyrrol-1-yl)octanoic acid
CID 21116846
2-(2,5-dioxopyrrol-1-yl)undecanoic acid
CID 18477222
2-(2,5-dioxopyrrol-1-yl)hexanoyl chloride
CID 86594965
1-(1-hydroxyhexyl)pyrrole-2,5-dione
CID 121483359
bis(octan-1-ol);bis(prop-2-enoate);zirconium(2+)
CID 159808494
octyl 2-(2,5-dioxopyrrol-1-yl)butanoate
CID 139844277
dodecane-1,1-diol;tris(prop-2-enoic acid)
CID 157166263
1-heptan-2-ylpyrrole-2,5-dione
CID 22388775
1-[1-[1-(2,5-dioxopyrrol-1-yl)hexylamino]hexyl]pyrrole-2,5-dione
CID 22722392
butane-1,1-diol;mercury(1+);prop-2-enoate
CID 174882415
magnesium;octadecanoate;prop-2-enoate
CID 22987518

Frequently Asked Questions

What is the IUPAC name of calcium;2-(2,5-dioxopyrrol-1-yl)undecanoate;prop-2-enoate?
The IUPAC name of calcium;2-(2,5-dioxopyrrol-1-yl)undecanoate;prop-2-enoate (CID 66635943) is calcium;2-(2,5-dioxopyrrol-1-yl)undecanoate;prop-2-enoate.
What is the SMILES notation for calcium;2-(2,5-dioxopyrrol-1-yl)undecanoate;prop-2-enoate?
The canonical SMILES for calcium;2-(2,5-dioxopyrrol-1-yl)undecanoate;prop-2-enoate is C=CC(=O)[O-].CCCCCCCCCC(C(=O)[O-])N1C(=O)C=CC1=O.[Ca+2].
What is the InChIKey of calcium;2-(2,5-dioxopyrrol-1-yl)undecanoate;prop-2-enoate?
The InChIKey is CFUJTGXUKPCBRY-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H23NO4.C3H4O2.Ca/c1-2-3-4-5-6-7-8-9-12(15(19)20)16-13(17)10-11-14(16)18;1-2-3(4)5;/h10-12H,2-9H2,1H3,(H,19,20);2H,1H2,(H,4,5);/q;;+2/p-2.
What are the key properties of calcium;2-(2,5-dioxopyrrol-1-yl)undecanoate;prop-2-enoate?
calcium;2-(2,5-dioxopyrrol-1-yl)undecanoate;prop-2-enoate has a molecular weight of 391.48 g/mol, XLogP of -0.29, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-(2,5-dioxopyrrol-1-yl)undecanoate;prop-2-enoate is sourced from PubChem (CID 66635943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).