[(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) acetate;ethane

C21H30N2O9 — CID 163961436

IUPAC[(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) acetate;ethane
SMILESCC.CC(=O)ON1C(=O)CCC1=O.O=C(OC1/C=C\CCCCC1)ON1C(=O)CCC1=O
InChIInChI=1S/C13H17NO5.C6H7NO4.C2H6/c15-11-8-9-12(16)14(11)19-13(17)18-10-6-4-2-1-3-5-7-10;1-4(8)11-7-5(9)2-3-6(7)10;1-2/h4,6,10H,1-3,5,7-9H2;2-3H2,1H3;1-2H3/b6-4-;;
InChIKeySHUONLUSTWJAGC-XFUGJFOESA-N
MW454.48 g/mol
LogP2.73
Rot. Bonds3

About [(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) acetate;ethane

[(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) acetate;ethane (PubChem CID 163961436) has the molecular formula C21H30N2O9 and a molecular weight of 454.48 g/mol. Its IUPAC name is [(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) acetate;ethane.

Molecular Properties

Compound Name[(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) acetate;ethane
PubChem CID163961436
Molecular FormulaC21H30N2O9
Molecular Weight454.48 g/mol
Exact Mass454.20
IUPAC Name[(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) acetate;ethane
SMILESCC.CC(=O)ON1C(=O)CCC1=O.O=C(OC1/C=C\CCCCC1)ON1C(=O)CCC1=O
InChIInChI=1S/C13H17NO5.C6H7NO4.C2H6/c15-11-8-9-12(16)14(11)19-13(17)18-10-6-4-2-1-3-5-7-10;1-4(8)11-7-5(9)2-3-6(7)10;1-2/h4,6,10H,1-3,5,7-9H2;2-3H2,1H3;1-2H3/b6-4-;;
InChIKeySHUONLUSTWJAGC-XFUGJFOESA-N
XLogP2.73
TPSA136.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate
CID 155426799
[(1R)-cyclohept-2-en-1-yl] acetate
CID 12858459
[(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;(2,5-dioxopyrrolidin-1-yl) (1R,4E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-1-methylcyclooct-4-ene-1-carboxylate;(4-nitrophenyl) (1R,4E)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate
CID 167559076
[(2Z)-cyclonon-2-en-1-yl] ethyl carbonate
CID 10856794
[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-hydroxyacetate
CID 159672943
cyclohex-2-en-1-yl acetate;methane
CID 159882311
cyclohept-2-en-1-yl ethyl carbonate
CID 15310932
(4Z)-bicyclo[6.1.0]non-4-ene;(2,5-dioxopyrrolidin-1-yl) methyl carbonate
CID 162737097
2-O-[(2Z)-cyclooct-2-en-1-yl] 1-O-methyl benzene-1,2-dicarboxylate
CID 101173390
[(1R)-cyclohept-2-en-1-yl] 2-methylpropanoate
CID 14932680
(2,5-dioxopyrrolidin-1-yl) 4-[[(2Z)-cyclooct-2-en-1-yl]methyl]benzoate
CID 138751842
[(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate
CID 157293657

Frequently Asked Questions

What is the IUPAC name of [(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) acetate;ethane?
The IUPAC name of [(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) acetate;ethane (CID 163961436) is [(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) acetate;ethane.
What is the SMILES notation for [(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) acetate;ethane?
The canonical SMILES for [(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) acetate;ethane is CC.CC(=O)ON1C(=O)CCC1=O.O=C(OC1/C=C\CCCCC1)ON1C(=O)CCC1=O.
What is the InChIKey of [(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) acetate;ethane?
The InChIKey is SHUONLUSTWJAGC-XFUGJFOESA-N. The full InChI is InChI=1S/C13H17NO5.C6H7NO4.C2H6/c15-11-8-9-12(16)14(11)19-13(17)18-10-6-4-2-1-3-5-7-10;1-4(8)11-7-5(9)2-3-6(7)10;1-2/h4,6,10H,1-3,5,7-9H2;2-3H2,1H3;1-2H3/b6-4-;;.
What are the key properties of [(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) acetate;ethane?
[(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) acetate;ethane has a molecular weight of 454.48 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) acetate;ethane is sourced from PubChem (CID 163961436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).