(Z)-but-2-enedioate;bis((1-ethoxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate)

C30H54N2O10 — CID 68791161

IUPAC(Z)-but-2-enedioate;bis((1-ethoxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate)
SMILESCCO[NH+]1C(C)(C)CC(OC(C)=O)CC1(C)C.CCO[NH+]1C(C)(C)CC(OC(C)=O)CC1(C)C.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/2C13H25NO3.C4H4O4/c2*1-7-16-14-12(3,4)8-11(17-10(2)15)9-13(14,5)6;5-3(6)1-2-4(7)8/h2*11H,7-9H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyWWOUDTVJFXLQMS-KSBRXOFISA-N
MW602.77 g/mol
LogP-0.75
Rot. Bonds8

About (Z)-but-2-enedioate;bis((1-ethoxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate)

(Z)-but-2-enedioate;bis((1-ethoxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate) (PubChem CID 68791161) has the molecular formula C30H54N2O10 and a molecular weight of 602.77 g/mol. Its IUPAC name is (Z)-but-2-enedioate;bis((1-ethoxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate).

Molecular Properties

Compound Name(Z)-but-2-enedioate;bis((1-ethoxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate)
PubChem CID68791161
Molecular FormulaC30H54N2O10
Molecular Weight602.77 g/mol
Exact Mass602.38
IUPAC Name(Z)-but-2-enedioate;bis((1-ethoxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate)
SMILESCCO[NH+]1C(C)(C)CC(OC(C)=O)CC1(C)C.CCO[NH+]1C(C)(C)CC(OC(C)=O)CC1(C)C.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/2C13H25NO3.C4H4O4/c2*1-7-16-14-12(3,4)8-11(17-10(2)15)9-13(14,5)6;5-3(6)1-2-4(7)8/h2*11H,7-9H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyWWOUDTVJFXLQMS-KSBRXOFISA-N
XLogP-0.75
TPSA160.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.77
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioate;bis((1-ethoxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate)?
The IUPAC name of (Z)-but-2-enedioate;bis((1-ethoxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate) (CID 68791161) is (Z)-but-2-enedioate;bis((1-ethoxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate).
What is the SMILES notation for (Z)-but-2-enedioate;bis((1-ethoxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate)?
The canonical SMILES for (Z)-but-2-enedioate;bis((1-ethoxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate) is CCO[NH+]1C(C)(C)CC(OC(C)=O)CC1(C)C.CCO[NH+]1C(C)(C)CC(OC(C)=O)CC1(C)C.O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of (Z)-but-2-enedioate;bis((1-ethoxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate)?
The InChIKey is WWOUDTVJFXLQMS-KSBRXOFISA-N. The full InChI is InChI=1S/2C13H25NO3.C4H4O4/c2*1-7-16-14-12(3,4)8-11(17-10(2)15)9-13(14,5)6;5-3(6)1-2-4(7)8/h2*11H,7-9H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-.
What are the key properties of (Z)-but-2-enedioate;bis((1-ethoxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate)?
(Z)-but-2-enedioate;bis((1-ethoxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate) has a molecular weight of 602.77 g/mol, XLogP of -0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioate;bis((1-ethoxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl) acetate) is sourced from PubChem (CID 68791161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).