4-ethyl-2-(3-methylbutyl)-4,5,6,7,8,9,10,11-octahydrocyclodeca[c]pyrrole-1,3-dione

C19H31NO2 — CID 129140726

IUPAC4-ethyl-2-(3-methylbutyl)-4,5,6,7,8,9,10,11-octahydrocyclodeca[c]pyrrole-1,3-dione
SMILESCCC1CCCCCCCC2=C1C(=O)N(CCC(C)C)C2=O
InChIInChI=1S/C19H31NO2/c1-4-15-10-8-6-5-7-9-11-16-17(15)19(22)20(18(16)21)13-12-14(2)3/h14-15H,4-13H2,1-3H3
InChIKeyIJSQIFBXVYMLRE-UHFFFAOYSA-N
MW305.46 g/mol
LogP4.47
Rot. Bonds4

About 4-ethyl-2-(3-methylbutyl)-4,5,6,7,8,9,10,11-octahydrocyclodeca[c]pyrrole-1,3-dione

4-ethyl-2-(3-methylbutyl)-4,5,6,7,8,9,10,11-octahydrocyclodeca[c]pyrrole-1,3-dione (PubChem CID 129140726) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is 4-ethyl-2-(3-methylbutyl)-4,5,6,7,8,9,10,11-octahydrocyclodeca[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name4-ethyl-2-(3-methylbutyl)-4,5,6,7,8,9,10,11-octahydrocyclodeca[c]pyrrole-1,3-dione
PubChem CID129140726
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name4-ethyl-2-(3-methylbutyl)-4,5,6,7,8,9,10,11-octahydrocyclodeca[c]pyrrole-1,3-dione
SMILESCCC1CCCCCCCC2=C1C(=O)N(CCC(C)C)C2=O
InChIInChI=1S/C19H31NO2/c1-4-15-10-8-6-5-7-9-11-16-17(15)19(22)20(18(16)21)13-12-14(2)3/h14-15H,4-13H2,1-3H3
InChIKeyIJSQIFBXVYMLRE-UHFFFAOYSA-N
XLogP4.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(3-methylbutyl)-4,5,6,7,8,9,10,11-octahydrocyclodeca[c]pyrrole-1,3-dione?
The IUPAC name of 4-ethyl-2-(3-methylbutyl)-4,5,6,7,8,9,10,11-octahydrocyclodeca[c]pyrrole-1,3-dione (CID 129140726) is 4-ethyl-2-(3-methylbutyl)-4,5,6,7,8,9,10,11-octahydrocyclodeca[c]pyrrole-1,3-dione.
What is the SMILES notation for 4-ethyl-2-(3-methylbutyl)-4,5,6,7,8,9,10,11-octahydrocyclodeca[c]pyrrole-1,3-dione?
The canonical SMILES for 4-ethyl-2-(3-methylbutyl)-4,5,6,7,8,9,10,11-octahydrocyclodeca[c]pyrrole-1,3-dione is CCC1CCCCCCCC2=C1C(=O)N(CCC(C)C)C2=O.
What is the InChIKey of 4-ethyl-2-(3-methylbutyl)-4,5,6,7,8,9,10,11-octahydrocyclodeca[c]pyrrole-1,3-dione?
The InChIKey is IJSQIFBXVYMLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-4-15-10-8-6-5-7-9-11-16-17(15)19(22)20(18(16)21)13-12-14(2)3/h14-15H,4-13H2,1-3H3.
What are the key properties of 4-ethyl-2-(3-methylbutyl)-4,5,6,7,8,9,10,11-octahydrocyclodeca[c]pyrrole-1,3-dione?
4-ethyl-2-(3-methylbutyl)-4,5,6,7,8,9,10,11-octahydrocyclodeca[c]pyrrole-1,3-dione has a molecular weight of 305.46 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(3-methylbutyl)-4,5,6,7,8,9,10,11-octahydrocyclodeca[c]pyrrole-1,3-dione is sourced from PubChem (CID 129140726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).