2-(2-methylprop-2-enoyl)-5,6,7,8,9,10,11,11a-octahydro-3aH-cyclodeca[c]pyrrole-1,3,4-trione

C16H21NO4 — CID 66678473

IUPAC2-(2-methylprop-2-enoyl)-5,6,7,8,9,10,11,11a-octahydro-3aH-cyclodeca[c]pyrrole-1,3,4-trione
SMILESC=C(C)C(=O)N1C(=O)C2CCCCCCCC(=O)C2C1=O
InChIInChI=1S/C16H21NO4/c1-10(2)14(19)17-15(20)11-8-6-4-3-5-7-9-12(18)13(11)16(17)21/h11,13H,1,3-9H2,2H3
InChIKeyFSFZNBGSUXUFAM-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.00
Rot. Bonds1

About 2-(2-methylprop-2-enoyl)-5,6,7,8,9,10,11,11a-octahydro-3aH-cyclodeca[c]pyrrole-1,3,4-trione

2-(2-methylprop-2-enoyl)-5,6,7,8,9,10,11,11a-octahydro-3aH-cyclodeca[c]pyrrole-1,3,4-trione (PubChem CID 66678473) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyl)-5,6,7,8,9,10,11,11a-octahydro-3aH-cyclodeca[c]pyrrole-1,3,4-trione.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyl)-5,6,7,8,9,10,11,11a-octahydro-3aH-cyclodeca[c]pyrrole-1,3,4-trione
PubChem CID66678473
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-(2-methylprop-2-enoyl)-5,6,7,8,9,10,11,11a-octahydro-3aH-cyclodeca[c]pyrrole-1,3,4-trione
SMILESC=C(C)C(=O)N1C(=O)C2CCCCCCCC(=O)C2C1=O
InChIInChI=1S/C16H21NO4/c1-10(2)14(19)17-15(20)11-8-6-4-3-5-7-9-12(18)13(11)16(17)21/h11,13H,1,3-9H2,2H3
InChIKeyFSFZNBGSUXUFAM-UHFFFAOYSA-N
XLogP2.00
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-acetylcyclododecan-1-one
CID 4255606
6-(2-methylprop-2-enoyl)-6-azabicyclo[3.2.0]heptan-7-one
CID 58165399
2-oxocyclodecane-1-carboxylic acid
CID 123244832
9-(2-methylprop-2-enoyl)-9-azabicyclo[6.2.0]decan-10-one;6-(2-methylprop-2-enoyl)-6-azabicyclo[3.2.0]heptan-7-one;8-(2-methylprop-2-enoyl)-8-azabicyclo[5.2.0]nonan-9-one;7-(2-methylprop-2-enoyl)-7-azabicyclo[4.2.0]octan-8-one;9-prop-2-enoyl-9-azabicyclo[6.2.0]decan-10-one;6-prop-2-enoyl-6-azabicyclo[3.2.0]heptan-7-one;8-prop-2-enoyl-8-azabicyclo[5.2.0]nonan-9-one;7-prop-2-enoyl-7-azabicyclo[4.2.0]octan-8-one
CID 159613285
(2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one
CID 98060988
2-(2-methylprop-2-enyl)cyclotridecan-1-one
CID 164771739
2-oxocyclohexane-1-carboxylic acid;zirconium
CID 175193773
[3-oxo-3-(9-oxo-8-azabicyclo[5.2.0]nonan-8-yl)propyl] 2-methylprop-2-enoate
CID 67963825
6-methyl-1-(2-methylprop-2-enoyl)piperidin-2-one
CID 58165448
1,6-bis(2-oxocyclohexyl)hexane-1,6-dione
CID 154092902
2-(2,2,2-trichloroacetyl)cycloheptan-1-one
CID 101185737
2-[1-(3-methylbut-3-enyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 114472642

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyl)-5,6,7,8,9,10,11,11a-octahydro-3aH-cyclodeca[c]pyrrole-1,3,4-trione?
The IUPAC name of 2-(2-methylprop-2-enoyl)-5,6,7,8,9,10,11,11a-octahydro-3aH-cyclodeca[c]pyrrole-1,3,4-trione (CID 66678473) is 2-(2-methylprop-2-enoyl)-5,6,7,8,9,10,11,11a-octahydro-3aH-cyclodeca[c]pyrrole-1,3,4-trione.
What is the SMILES notation for 2-(2-methylprop-2-enoyl)-5,6,7,8,9,10,11,11a-octahydro-3aH-cyclodeca[c]pyrrole-1,3,4-trione?
The canonical SMILES for 2-(2-methylprop-2-enoyl)-5,6,7,8,9,10,11,11a-octahydro-3aH-cyclodeca[c]pyrrole-1,3,4-trione is C=C(C)C(=O)N1C(=O)C2CCCCCCCC(=O)C2C1=O.
What is the InChIKey of 2-(2-methylprop-2-enoyl)-5,6,7,8,9,10,11,11a-octahydro-3aH-cyclodeca[c]pyrrole-1,3,4-trione?
The InChIKey is FSFZNBGSUXUFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10(2)14(19)17-15(20)11-8-6-4-3-5-7-9-12(18)13(11)16(17)21/h11,13H,1,3-9H2,2H3.
What are the key properties of 2-(2-methylprop-2-enoyl)-5,6,7,8,9,10,11,11a-octahydro-3aH-cyclodeca[c]pyrrole-1,3,4-trione?
2-(2-methylprop-2-enoyl)-5,6,7,8,9,10,11,11a-octahydro-3aH-cyclodeca[c]pyrrole-1,3,4-trione has a molecular weight of 291.35 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyl)-5,6,7,8,9,10,11,11a-octahydro-3aH-cyclodeca[c]pyrrole-1,3,4-trione is sourced from PubChem (CID 66678473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).