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

C12H16N2O5 — CID 139384577

IUPAC(E)-2-[1-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide
SMILESCCC(=C1OC(=O)OC1(C)C)/C(=C\C(N)=O)C(N)=O
InChIInChI=1S/C12H16N2O5/c1-4-6(7(10(14)16)5-8(13)15)9-12(2,3)19-11(17)18-9/h5H,4H2,1-3H3,(H2,13,15)(H2,14,16)/b7-5+,9-6?
InChIKeyICWDKLUZGZLXIE-ZJRYPJFSSA-N
MW268.27 g/mol
LogP0.49
Rot. Bonds4

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

(E)-2-[1-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide (PubChem CID 139384577) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is (E)-2-[1-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide.

Molecular Properties

Compound Name(E)-2-[1-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide
PubChem CID139384577
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name(E)-2-[1-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide
SMILESCCC(=C1OC(=O)OC1(C)C)/C(=C\C(N)=O)C(N)=O
InChIInChI=1S/C12H16N2O5/c1-4-6(7(10(14)16)5-8(13)15)9-12(2,3)19-11(17)18-9/h5H,4H2,1-3H3,(H2,13,15)(H2,14,16)/b7-5+,9-6?
InChIKeyICWDKLUZGZLXIE-ZJRYPJFSSA-N
XLogP0.49
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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-[1-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide?
The IUPAC name of (E)-2-[1-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide (CID 139384577) is (E)-2-[1-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide.
What is the SMILES notation for (E)-2-[1-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide?
The canonical SMILES for (E)-2-[1-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide is CCC(=C1OC(=O)OC1(C)C)/C(=C\C(N)=O)C(N)=O.
What is the InChIKey of (E)-2-[1-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide?
The InChIKey is ICWDKLUZGZLXIE-ZJRYPJFSSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-4-6(7(10(14)16)5-8(13)15)9-12(2,3)19-11(17)18-9/h5H,4H2,1-3H3,(H2,13,15)(H2,14,16)/b7-5+,9-6?.
What are the key properties of (E)-2-[1-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide?
(E)-2-[1-(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, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[1-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl]but-2-enediamide is sourced from PubChem (CID 139384577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).