2-[[2-[2-(3-tert-butyl-4-ethylcyclopentyl)ethyl]-4-ethylcyclopentyl]methyl]isoindole-1,3-dione

C29H43NO2 — CID 58961470

IUPAC2-[[2-[2-(3-tert-butyl-4-ethylcyclopentyl)ethyl]-4-ethylcyclopentyl]methyl]isoindole-1,3-dione
SMILESCCC1CC(CCC2CC(CC)C(C(C)(C)C)C2)C(CN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C29H43NO2/c1-6-19-14-22(13-12-20-16-21(7-2)26(17-20)29(3,4)5)23(15-19)18-30-27(31)24-10-8-9-11-25(24)28(30)32/h8-11,19-23,26H,6-7,12-18H2,1-5H3
InChIKeyZTGSRFKBCGBNQD-UHFFFAOYSA-N
MW437.67 g/mol
LogP7.21
Rot. Bonds7

About 2-[[2-[2-(3-tert-butyl-4-ethylcyclopentyl)ethyl]-4-ethylcyclopentyl]methyl]isoindole-1,3-dione

2-[[2-[2-(3-tert-butyl-4-ethylcyclopentyl)ethyl]-4-ethylcyclopentyl]methyl]isoindole-1,3-dione (PubChem CID 58961470) has the molecular formula C29H43NO2 and a molecular weight of 437.67 g/mol. Its IUPAC name is 2-[[2-[2-(3-tert-butyl-4-ethylcyclopentyl)ethyl]-4-ethylcyclopentyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-[2-(3-tert-butyl-4-ethylcyclopentyl)ethyl]-4-ethylcyclopentyl]methyl]isoindole-1,3-dione
PubChem CID58961470
Molecular FormulaC29H43NO2
Molecular Weight437.67 g/mol
Exact Mass437.33
IUPAC Name2-[[2-[2-(3-tert-butyl-4-ethylcyclopentyl)ethyl]-4-ethylcyclopentyl]methyl]isoindole-1,3-dione
SMILESCCC1CC(CCC2CC(CC)C(C(C)(C)C)C2)C(CN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C29H43NO2/c1-6-19-14-22(13-12-20-16-21(7-2)26(17-20)29(3,4)5)23(15-19)18-30-27(31)24-10-8-9-11-25(24)28(30)32/h8-11,19-23,26H,6-7,12-18H2,1-5H3
InChIKeyZTGSRFKBCGBNQD-UHFFFAOYSA-N
XLogP7.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 57.21
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 2-[[2-[2-(3-tert-butyl-4-ethylcyclopentyl)ethyl]-4-ethylcyclopentyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-[2-(3-tert-butyl-4-ethylcyclopentyl)ethyl]-4-ethylcyclopentyl]methyl]isoindole-1,3-dione (CID 58961470) is 2-[[2-[2-(3-tert-butyl-4-ethylcyclopentyl)ethyl]-4-ethylcyclopentyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-[2-(3-tert-butyl-4-ethylcyclopentyl)ethyl]-4-ethylcyclopentyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-[2-(3-tert-butyl-4-ethylcyclopentyl)ethyl]-4-ethylcyclopentyl]methyl]isoindole-1,3-dione is CCC1CC(CCC2CC(CC)C(C(C)(C)C)C2)C(CN2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of 2-[[2-[2-(3-tert-butyl-4-ethylcyclopentyl)ethyl]-4-ethylcyclopentyl]methyl]isoindole-1,3-dione?
The InChIKey is ZTGSRFKBCGBNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO2/c1-6-19-14-22(13-12-20-16-21(7-2)26(17-20)29(3,4)5)23(15-19)18-30-27(31)24-10-8-9-11-25(24)28(30)32/h8-11,19-23,26H,6-7,12-18H2,1-5H3.
What are the key properties of 2-[[2-[2-(3-tert-butyl-4-ethylcyclopentyl)ethyl]-4-ethylcyclopentyl]methyl]isoindole-1,3-dione?
2-[[2-[2-(3-tert-butyl-4-ethylcyclopentyl)ethyl]-4-ethylcyclopentyl]methyl]isoindole-1,3-dione has a molecular weight of 437.67 g/mol, XLogP of 7.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(3-tert-butyl-4-ethylcyclopentyl)ethyl]-4-ethylcyclopentyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 58961470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).