4,6-bis(ethenyl)-2-(3-methylbutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C16H23NO2 — CID 58350291

IUPAC4,6-bis(ethenyl)-2-(3-methylbutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESC=CC1CC(C=C)C2C(=O)N(CCC(C)C)C(=O)C12
InChIInChI=1S/C16H23NO2/c1-5-11-9-12(6-2)14-13(11)15(18)17(16(14)19)8-7-10(3)4/h5-6,10-14H,1-2,7-9H2,3-4H3
InChIKeyPKEVURLWTTVZDX-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.64
Rot. Bonds5

About 4,6-bis(ethenyl)-2-(3-methylbutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

4,6-bis(ethenyl)-2-(3-methylbutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 58350291) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 4,6-bis(ethenyl)-2-(3-methylbutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name4,6-bis(ethenyl)-2-(3-methylbutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID58350291
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name4,6-bis(ethenyl)-2-(3-methylbutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESC=CC1CC(C=C)C2C(=O)N(CCC(C)C)C(=O)C12
InChIInChI=1S/C16H23NO2/c1-5-11-9-12(6-2)14-13(11)15(18)17(16(14)19)8-7-10(3)4/h5-6,10-14H,1-2,7-9H2,3-4H3
InChIKeyPKEVURLWTTVZDX-UHFFFAOYSA-N
XLogP2.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(ethenyl)-2-(3-methylbutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 4,6-bis(ethenyl)-2-(3-methylbutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 58350291) is 4,6-bis(ethenyl)-2-(3-methylbutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 4,6-bis(ethenyl)-2-(3-methylbutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 4,6-bis(ethenyl)-2-(3-methylbutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is C=CC1CC(C=C)C2C(=O)N(CCC(C)C)C(=O)C12.
What is the InChIKey of 4,6-bis(ethenyl)-2-(3-methylbutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is PKEVURLWTTVZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-5-11-9-12(6-2)14-13(11)15(18)17(16(14)19)8-7-10(3)4/h5-6,10-14H,1-2,7-9H2,3-4H3.
What are the key properties of 4,6-bis(ethenyl)-2-(3-methylbutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
4,6-bis(ethenyl)-2-(3-methylbutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 261.36 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(ethenyl)-2-(3-methylbutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 58350291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).