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

C12H16N2O5 — CID 139530216

IUPAC(E)-2-[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide
SMILESCC1(C)OC(=O)OC1=CCC/C(=C\C(N)=O)C(N)=O
InChIInChI=1S/C12H16N2O5/c1-12(2)8(18-11(17)19-12)5-3-4-7(10(14)16)6-9(13)15/h5-6H,3-4H2,1-2H3,(H2,13,15)(H2,14,16)/b7-6+,8-5?
InChIKeyLEHKOSLJBRAAEZ-QPOHHVDYSA-N
MW268.27 g/mol
LogP0.49
Rot. Bonds5

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

(E)-2-[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide (PubChem CID 139530216) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is (E)-2-[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide.

Molecular Properties

Compound Name(E)-2-[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide
PubChem CID139530216
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name(E)-2-[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide
SMILESCC1(C)OC(=O)OC1=CCC/C(=C\C(N)=O)C(N)=O
InChIInChI=1S/C12H16N2O5/c1-12(2)8(18-11(17)19-12)5-3-4-7(10(14)16)6-9(13)15/h5-6H,3-4H2,1-2H3,(H2,13,15)(H2,14,16)/b7-6+,8-5?
InChIKeyLEHKOSLJBRAAEZ-QPOHHVDYSA-N
XLogP0.49
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E)-2-[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide?
The IUPAC name of (E)-2-[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide (CID 139530216) is (E)-2-[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide.
What is the SMILES notation for (E)-2-[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide?
The canonical SMILES for (E)-2-[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide is CC1(C)OC(=O)OC1=CCC/C(=C\C(N)=O)C(N)=O.
What is the InChIKey of (E)-2-[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide?
The InChIKey is LEHKOSLJBRAAEZ-QPOHHVDYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-12(2)8(18-11(17)19-12)5-3-4-7(10(14)16)6-9(13)15/h5-6H,3-4H2,1-2H3,(H2,13,15)(H2,14,16)/b7-6+,8-5?.
What are the key properties of (E)-2-[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide?
(E)-2-[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide has a molecular weight of 268.27 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide is sourced from PubChem (CID 139530216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).