4-tert-butyl-5-(5-tert-butyl-3-tricyclo[2.2.1.02,6]heptanyl)cyclopentane-1,3-dione

C20H30O2 — CID 130184882

IUPAC4-tert-butyl-5-(5-tert-butyl-3-tricyclo[2.2.1.02,6]heptanyl)cyclopentane-1,3-dione
SMILESCC(C)(C)C1C(=O)CC(=O)C1C1C2CC3C1C3C2C(C)(C)C
InChIInChI=1S/C20H30O2/c1-19(2,3)17-10-7-9-13(15(9)17)14(10)16-11(21)8-12(22)18(16)20(4,5)6/h9-10,13-18H,7-8H2,1-6H3
InChIKeyRSRUMRDXZPILBQ-UHFFFAOYSA-N
MW302.46 g/mol
LogP3.98
Rot. Bonds1

About 4-tert-butyl-5-(5-tert-butyl-3-tricyclo[2.2.1.02,6]heptanyl)cyclopentane-1,3-dione

4-tert-butyl-5-(5-tert-butyl-3-tricyclo[2.2.1.02,6]heptanyl)cyclopentane-1,3-dione (PubChem CID 130184882) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 4-tert-butyl-5-(5-tert-butyl-3-tricyclo[2.2.1.02,6]heptanyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-tert-butyl-5-(5-tert-butyl-3-tricyclo[2.2.1.02,6]heptanyl)cyclopentane-1,3-dione
PubChem CID130184882
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name4-tert-butyl-5-(5-tert-butyl-3-tricyclo[2.2.1.02,6]heptanyl)cyclopentane-1,3-dione
SMILESCC(C)(C)C1C(=O)CC(=O)C1C1C2CC3C1C3C2C(C)(C)C
InChIInChI=1S/C20H30O2/c1-19(2,3)17-10-7-9-13(15(9)17)14(10)16-11(21)8-12(22)18(16)20(4,5)6/h9-10,13-18H,7-8H2,1-6H3
InChIKeyRSRUMRDXZPILBQ-UHFFFAOYSA-N
XLogP3.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(5-tert-butyl-3-tricyclo[2.2.1.02,6]heptanyl)cyclopentane-1,3-dione?
The IUPAC name of 4-tert-butyl-5-(5-tert-butyl-3-tricyclo[2.2.1.02,6]heptanyl)cyclopentane-1,3-dione (CID 130184882) is 4-tert-butyl-5-(5-tert-butyl-3-tricyclo[2.2.1.02,6]heptanyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-tert-butyl-5-(5-tert-butyl-3-tricyclo[2.2.1.02,6]heptanyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-tert-butyl-5-(5-tert-butyl-3-tricyclo[2.2.1.02,6]heptanyl)cyclopentane-1,3-dione is CC(C)(C)C1C(=O)CC(=O)C1C1C2CC3C1C3C2C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-(5-tert-butyl-3-tricyclo[2.2.1.02,6]heptanyl)cyclopentane-1,3-dione?
The InChIKey is RSRUMRDXZPILBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-19(2,3)17-10-7-9-13(15(9)17)14(10)16-11(21)8-12(22)18(16)20(4,5)6/h9-10,13-18H,7-8H2,1-6H3.
What are the key properties of 4-tert-butyl-5-(5-tert-butyl-3-tricyclo[2.2.1.02,6]heptanyl)cyclopentane-1,3-dione?
4-tert-butyl-5-(5-tert-butyl-3-tricyclo[2.2.1.02,6]heptanyl)cyclopentane-1,3-dione has a molecular weight of 302.46 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(5-tert-butyl-3-tricyclo[2.2.1.02,6]heptanyl)cyclopentane-1,3-dione is sourced from PubChem (CID 130184882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).