buta-1,3-diene;3-(4,5-dimethylfuran-3-yl)piperidine-2,6-dione;ethane

C19H31NO3 — CID 177240487

IUPACbuta-1,3-diene;3-(4,5-dimethylfuran-3-yl)piperidine-2,6-dione;ethane
SMILESC=CC=C.CC.CC.Cc1occ(C2CCC(=O)NC2=O)c1C
InChIInChI=1S/C11H13NO3.C4H6.2C2H6/c1-6-7(2)15-5-9(6)8-3-4-10(13)12-11(8)14;1-3-4-2;2*1-2/h5,8H,3-4H2,1-2H3,(H,12,13,14);3-4H,1-2H2;2*1-2H3
InChIKeyGACUOLWMSWQKFI-UHFFFAOYSA-N
MW321.46 g/mol
LogP4.83
Rot. Bonds2

About buta-1,3-diene;3-(4,5-dimethylfuran-3-yl)piperidine-2,6-dione;ethane

buta-1,3-diene;3-(4,5-dimethylfuran-3-yl)piperidine-2,6-dione;ethane (PubChem CID 177240487) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is buta-1,3-diene;3-(4,5-dimethylfuran-3-yl)piperidine-2,6-dione;ethane.

Molecular Properties

Compound Namebuta-1,3-diene;3-(4,5-dimethylfuran-3-yl)piperidine-2,6-dione;ethane
PubChem CID177240487
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Namebuta-1,3-diene;3-(4,5-dimethylfuran-3-yl)piperidine-2,6-dione;ethane
SMILESC=CC=C.CC.CC.Cc1occ(C2CCC(=O)NC2=O)c1C
InChIInChI=1S/C11H13NO3.C4H6.2C2H6/c1-6-7(2)15-5-9(6)8-3-4-10(13)12-11(8)14;1-3-4-2;2*1-2/h5,8H,3-4H2,1-2H3,(H,12,13,14);3-4H,1-2H2;2*1-2H3
InChIKeyGACUOLWMSWQKFI-UHFFFAOYSA-N
XLogP4.83
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(7-ethenylbenzo[e][1]benzofuran-1-yl)piperidine-2,6-dione
CID 166645438
3-(6-ethynyl-1-benzofuran-3-yl)piperidine-2,6-dione
CID 176508886
(3S)-3-(4-methylphenyl)piperidine-2,6-dione
CID 94766924
3-(6-ethynyl-4-fluoro-1-benzofuran-3-yl)piperidine-2,6-dione
CID 176508907
ethane;3-(2-fluoro-4-methylphenyl)piperidine-2,6-dione
CID 176684006
3-[6-(aminomethyl)-1-benzofuran-3-yl]piperidine-2,6-dione;hydrochloride
CID 170904716
3-benzo[g][1]benzofuran-3-ylpiperidine-2,6-dione
CID 170181374
3-(2-hydroxy-4-methylphenyl)piperidine-2,6-dione
CID 171127244
ethane;3-(5-methylpyrimidin-2-yl)piperidine-2,6-dione
CID 171565294
3-(8-methyl-2-oxochromen-4-yl)piperidine-2,6-dione
CID 167071398
3-(7-bromobenzo[e][1]benzofuran-1-yl)piperidine-2,6-dione
CID 172538516
3-(3,4-dihydro-2H-furo[2,3-g][1,4]benzoxazin-8-yl)piperidine-2,6-dione
CID 157308807

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;3-(4,5-dimethylfuran-3-yl)piperidine-2,6-dione;ethane?
The IUPAC name of buta-1,3-diene;3-(4,5-dimethylfuran-3-yl)piperidine-2,6-dione;ethane (CID 177240487) is buta-1,3-diene;3-(4,5-dimethylfuran-3-yl)piperidine-2,6-dione;ethane.
What is the SMILES notation for buta-1,3-diene;3-(4,5-dimethylfuran-3-yl)piperidine-2,6-dione;ethane?
The canonical SMILES for buta-1,3-diene;3-(4,5-dimethylfuran-3-yl)piperidine-2,6-dione;ethane is C=CC=C.CC.CC.Cc1occ(C2CCC(=O)NC2=O)c1C.
What is the InChIKey of buta-1,3-diene;3-(4,5-dimethylfuran-3-yl)piperidine-2,6-dione;ethane?
The InChIKey is GACUOLWMSWQKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3.C4H6.2C2H6/c1-6-7(2)15-5-9(6)8-3-4-10(13)12-11(8)14;1-3-4-2;2*1-2/h5,8H,3-4H2,1-2H3,(H,12,13,14);3-4H,1-2H2;2*1-2H3.
What are the key properties of buta-1,3-diene;3-(4,5-dimethylfuran-3-yl)piperidine-2,6-dione;ethane?
buta-1,3-diene;3-(4,5-dimethylfuran-3-yl)piperidine-2,6-dione;ethane has a molecular weight of 321.46 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;3-(4,5-dimethylfuran-3-yl)piperidine-2,6-dione;ethane is sourced from PubChem (CID 177240487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).