4,4-dimethoxybutan-2-one;2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-5-[(E)-4-pyrrolidin-1-ylbut-3-en-2-ylidene]-1,3-dioxane-4,6-dione;pyrrolidine

C30H48N2O11 — CID 161079247

IUPAC4,4-dimethoxybutan-2-one;2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-5-[(E)-4-pyrrolidin-1-ylbut-3-en-2-ylidene]-1,3-dioxane-4,6-dione;pyrrolidine
SMILESC1CCNC1.CC(/C=C/N1CCCC1)=C1C(=O)OC(C)(C)OC1=O.CC1(C)OC(=O)CC(=O)O1.COC(CC(C)=O)OC
InChIInChI=1S/C14H19NO4.C6H8O4.C6H12O3.C4H9N/c1-10(6-9-15-7-4-5-8-15)11-12(16)18-14(2,3)19-13(11)17;1-6(2)9-4(7)3-5(8)10-6;1-5(7)4-6(8-2)9-3;1-2-4-5-3-1/h6,9H,4-5,7-8H2,1-3H3;3H2,1-2H3;6H,4H2,1-3H3;5H,1-4H2/b9-6+;;;
InChIKeyUFRPGUFSGXSPSR-HCRDSFAKSA-N
MW612.72 g/mol
LogP2.92
Rot. Bonds6

About 4,4-dimethoxybutan-2-one;2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-5-[(E)-4-pyrrolidin-1-ylbut-3-en-2-ylidene]-1,3-dioxane-4,6-dione;pyrrolidine

4,4-dimethoxybutan-2-one;2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-5-[(E)-4-pyrrolidin-1-ylbut-3-en-2-ylidene]-1,3-dioxane-4,6-dione;pyrrolidine (PubChem CID 161079247) has the molecular formula C30H48N2O11 and a molecular weight of 612.72 g/mol. Its IUPAC name is 4,4-dimethoxybutan-2-one;2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-5-[(E)-4-pyrrolidin-1-ylbut-3-en-2-ylidene]-1,3-dioxane-4,6-dione;pyrrolidine.

Molecular Properties

Compound Name4,4-dimethoxybutan-2-one;2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-5-[(E)-4-pyrrolidin-1-ylbut-3-en-2-ylidene]-1,3-dioxane-4,6-dione;pyrrolidine
PubChem CID161079247
Molecular FormulaC30H48N2O11
Molecular Weight612.72 g/mol
Exact Mass612.33
IUPAC Name4,4-dimethoxybutan-2-one;2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-5-[(E)-4-pyrrolidin-1-ylbut-3-en-2-ylidene]-1,3-dioxane-4,6-dione;pyrrolidine
SMILESC1CCNC1.CC(/C=C/N1CCCC1)=C1C(=O)OC(C)(C)OC1=O.CC1(C)OC(=O)CC(=O)O1.COC(CC(C)=O)OC
InChIInChI=1S/C14H19NO4.C6H8O4.C6H12O3.C4H9N/c1-10(6-9-15-7-4-5-8-15)11-12(16)18-14(2,3)19-13(11)17;1-6(2)9-4(7)3-5(8)10-6;1-5(7)4-6(8-2)9-3;1-2-4-5-3-1/h6,9H,4-5,7-8H2,1-3H3;3H2,1-2H3;6H,4H2,1-3H3;5H,1-4H2/b9-6+;;;
InChIKeyUFRPGUFSGXSPSR-HCRDSFAKSA-N
XLogP2.92
TPSA156.00 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxybutan-2-one;2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-5-[(E)-4-pyrrolidin-1-ylbut-3-en-2-ylidene]-1,3-dioxane-4,6-dione;pyrrolidine?
The IUPAC name of 4,4-dimethoxybutan-2-one;2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-5-[(E)-4-pyrrolidin-1-ylbut-3-en-2-ylidene]-1,3-dioxane-4,6-dione;pyrrolidine (CID 161079247) is 4,4-dimethoxybutan-2-one;2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-5-[(E)-4-pyrrolidin-1-ylbut-3-en-2-ylidene]-1,3-dioxane-4,6-dione;pyrrolidine.
What is the SMILES notation for 4,4-dimethoxybutan-2-one;2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-5-[(E)-4-pyrrolidin-1-ylbut-3-en-2-ylidene]-1,3-dioxane-4,6-dione;pyrrolidine?
The canonical SMILES for 4,4-dimethoxybutan-2-one;2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-5-[(E)-4-pyrrolidin-1-ylbut-3-en-2-ylidene]-1,3-dioxane-4,6-dione;pyrrolidine is C1CCNC1.CC(/C=C/N1CCCC1)=C1C(=O)OC(C)(C)OC1=O.CC1(C)OC(=O)CC(=O)O1.COC(CC(C)=O)OC.
What is the InChIKey of 4,4-dimethoxybutan-2-one;2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-5-[(E)-4-pyrrolidin-1-ylbut-3-en-2-ylidene]-1,3-dioxane-4,6-dione;pyrrolidine?
The InChIKey is UFRPGUFSGXSPSR-HCRDSFAKSA-N. The full InChI is InChI=1S/C14H19NO4.C6H8O4.C6H12O3.C4H9N/c1-10(6-9-15-7-4-5-8-15)11-12(16)18-14(2,3)19-13(11)17;1-6(2)9-4(7)3-5(8)10-6;1-5(7)4-6(8-2)9-3;1-2-4-5-3-1/h6,9H,4-5,7-8H2,1-3H3;3H2,1-2H3;6H,4H2,1-3H3;5H,1-4H2/b9-6+;;;.
What are the key properties of 4,4-dimethoxybutan-2-one;2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-5-[(E)-4-pyrrolidin-1-ylbut-3-en-2-ylidene]-1,3-dioxane-4,6-dione;pyrrolidine?
4,4-dimethoxybutan-2-one;2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-5-[(E)-4-pyrrolidin-1-ylbut-3-en-2-ylidene]-1,3-dioxane-4,6-dione;pyrrolidine has a molecular weight of 612.72 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxybutan-2-one;2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-5-[(E)-4-pyrrolidin-1-ylbut-3-en-2-ylidene]-1,3-dioxane-4,6-dione;pyrrolidine is sourced from PubChem (CID 161079247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).