5-ethyl-2-pent-4-ynyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C14H19NO2 — CID 114513768

IUPAC5-ethyl-2-pent-4-ynyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESC#CCCCN1C(=O)C2CC(CC)CC2C1=O
InChIInChI=1S/C14H19NO2/c1-3-5-6-7-15-13(16)11-8-10(4-2)9-12(11)14(15)17/h1,10-12H,4-9H2,2H3
InChIKeyVHEFJNJYRLSDQW-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.82
Rot. Bonds4

About 5-ethyl-2-pent-4-ynyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

5-ethyl-2-pent-4-ynyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114513768) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 5-ethyl-2-pent-4-ynyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name5-ethyl-2-pent-4-ynyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114513768
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name5-ethyl-2-pent-4-ynyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESC#CCCCN1C(=O)C2CC(CC)CC2C1=O
InChIInChI=1S/C14H19NO2/c1-3-5-6-7-15-13(16)11-8-10(4-2)9-12(11)14(15)17/h1,10-12H,4-9H2,2H3
InChIKeyVHEFJNJYRLSDQW-UHFFFAOYSA-N
XLogP1.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-pent-4-ynyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 5-ethyl-2-pent-4-ynyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114513768) is 5-ethyl-2-pent-4-ynyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 5-ethyl-2-pent-4-ynyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 5-ethyl-2-pent-4-ynyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is C#CCCCN1C(=O)C2CC(CC)CC2C1=O.
What is the InChIKey of 5-ethyl-2-pent-4-ynyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is VHEFJNJYRLSDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-5-6-7-15-13(16)11-8-10(4-2)9-12(11)14(15)17/h1,10-12H,4-9H2,2H3.
What are the key properties of 5-ethyl-2-pent-4-ynyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
5-ethyl-2-pent-4-ynyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 233.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-pent-4-ynyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114513768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).