(E)-2,3-bis[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide

C20H26N2O8 — CID 134328745

IUPAC(E)-2,3-bis[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide
SMILESCC1(C)OC(=O)OC1=CCC/C(C(N)=O)=C(/CCC=C1OC(=O)OC1(C)C)C(N)=O
InChIInChI=1S/C20H26N2O8/c1-19(2)13(27-17(25)29-19)9-5-7-11(15(21)23)12(16(22)24)8-6-10-14-20(3,4)30-18(26)28-14/h9-10H,5-8H2,1-4H3,(H2,21,23)(H2,22,24)/b12-11+,13-9?,14-10?
InChIKeyVXXZRGCJUGSUIV-QUEZIDCQSA-N
MW422.43 g/mol
LogP2.47
Rot. Bonds8

About (E)-2,3-bis[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide

(E)-2,3-bis[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide (PubChem CID 134328745) has the molecular formula C20H26N2O8 and a molecular weight of 422.43 g/mol. Its IUPAC name is (E)-2,3-bis[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide.

Molecular Properties

Compound Name(E)-2,3-bis[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide
PubChem CID134328745
Molecular FormulaC20H26N2O8
Molecular Weight422.43 g/mol
Exact Mass422.17
IUPAC Name(E)-2,3-bis[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide
SMILESCC1(C)OC(=O)OC1=CCC/C(C(N)=O)=C(/CCC=C1OC(=O)OC1(C)C)C(N)=O
InChIInChI=1S/C20H26N2O8/c1-19(2)13(27-17(25)29-19)9-5-7-11(15(21)23)12(16(22)24)8-6-10-14-20(3,4)30-18(26)28-14/h9-10H,5-8H2,1-4H3,(H2,21,23)(H2,22,24)/b12-11+,13-9?,14-10?
InChIKeyVXXZRGCJUGSUIV-QUEZIDCQSA-N
XLogP2.47
TPSA157.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,3-bis[(1Z)-1-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide
CID 122604681
(E)-2,3-bis[1-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide
CID 134328746
(E)-2-[1-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide
CID 139384577
(E)-2-[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide
CID 139530216
2,3-Bis[1-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide
CID 173651523

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide?
The IUPAC name of (E)-2,3-bis[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide (CID 134328745) is (E)-2,3-bis[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide.
What is the SMILES notation for (E)-2,3-bis[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide?
The canonical SMILES for (E)-2,3-bis[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide is CC1(C)OC(=O)OC1=CCC/C(C(N)=O)=C(/CCC=C1OC(=O)OC1(C)C)C(N)=O.
What is the InChIKey of (E)-2,3-bis[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide?
The InChIKey is VXXZRGCJUGSUIV-QUEZIDCQSA-N. The full InChI is InChI=1S/C20H26N2O8/c1-19(2)13(27-17(25)29-19)9-5-7-11(15(21)23)12(16(22)24)8-6-10-14-20(3,4)30-18(26)28-14/h9-10H,5-8H2,1-4H3,(H2,21,23)(H2,22,24)/b12-11+,13-9?,14-10?.
What are the key properties of (E)-2,3-bis[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide?
(E)-2,3-bis[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide has a molecular weight of 422.43 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide is sourced from PubChem (CID 134328745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).