3-[(4-tert-butyl-2,3,6-trimethylphenyl)methyl]-3-ethyl-1,5-bis(2,2,6,6-tetramethylpiperidin-4-yl)pentane-2,4-dione

C39H66N2O2 — CID 143485706

IUPAC3-[(4-tert-butyl-2,3,6-trimethylphenyl)methyl]-3-ethyl-1,5-bis(2,2,6,6-tetramethylpiperidin-4-yl)pentane-2,4-dione
SMILESCCC(Cc1c(C)cc(C(C)(C)C)c(C)c1C)(C(=O)CC1CC(C)(C)NC(C)(C)C1)C(=O)CC1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C39H66N2O2/c1-16-39(32(42)18-28-20-35(8,9)40-36(10,11)21-28,33(43)19-29-22-37(12,13)41-38(14,15)23-29)24-30-25(2)17-31(34(5,6)7)27(4)26(30)3/h17,28-29,40-41H,16,18-24H2,1-15H3
InChIKeyYGVKZIWXCBRRFO-UHFFFAOYSA-N
MW594.97 g/mol
LogP8.88
Rot. Bonds9

About 3-[(4-tert-butyl-2,3,6-trimethylphenyl)methyl]-3-ethyl-1,5-bis(2,2,6,6-tetramethylpiperidin-4-yl)pentane-2,4-dione

3-[(4-tert-butyl-2,3,6-trimethylphenyl)methyl]-3-ethyl-1,5-bis(2,2,6,6-tetramethylpiperidin-4-yl)pentane-2,4-dione (PubChem CID 143485706) has the molecular formula C39H66N2O2 and a molecular weight of 594.97 g/mol. Its IUPAC name is 3-[(4-tert-butyl-2,3,6-trimethylphenyl)methyl]-3-ethyl-1,5-bis(2,2,6,6-tetramethylpiperidin-4-yl)pentane-2,4-dione.

Molecular Properties

Compound Name3-[(4-tert-butyl-2,3,6-trimethylphenyl)methyl]-3-ethyl-1,5-bis(2,2,6,6-tetramethylpiperidin-4-yl)pentane-2,4-dione
PubChem CID143485706
Molecular FormulaC39H66N2O2
Molecular Weight594.97 g/mol
Exact Mass594.51
IUPAC Name3-[(4-tert-butyl-2,3,6-trimethylphenyl)methyl]-3-ethyl-1,5-bis(2,2,6,6-tetramethylpiperidin-4-yl)pentane-2,4-dione
SMILESCCC(Cc1c(C)cc(C(C)(C)C)c(C)c1C)(C(=O)CC1CC(C)(C)NC(C)(C)C1)C(=O)CC1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C39H66N2O2/c1-16-39(32(42)18-28-20-35(8,9)40-36(10,11)21-28,33(43)19-29-22-37(12,13)41-38(14,15)23-29)24-30-25(2)17-31(34(5,6)7)27(4)26(30)3/h17,28-29,40-41H,16,18-24H2,1-15H3
InChIKeyYGVKZIWXCBRRFO-UHFFFAOYSA-N
XLogP8.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.97
LogP ≤ 58.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[(4-tert-butyl-2,3,6-trimethylphenyl)methyl]-3-ethyl-1,5-bis(2,2,6,6-tetramethylpiperidin-4-yl)pentane-2,4-dione?
The IUPAC name of 3-[(4-tert-butyl-2,3,6-trimethylphenyl)methyl]-3-ethyl-1,5-bis(2,2,6,6-tetramethylpiperidin-4-yl)pentane-2,4-dione (CID 143485706) is 3-[(4-tert-butyl-2,3,6-trimethylphenyl)methyl]-3-ethyl-1,5-bis(2,2,6,6-tetramethylpiperidin-4-yl)pentane-2,4-dione.
What is the SMILES notation for 3-[(4-tert-butyl-2,3,6-trimethylphenyl)methyl]-3-ethyl-1,5-bis(2,2,6,6-tetramethylpiperidin-4-yl)pentane-2,4-dione?
The canonical SMILES for 3-[(4-tert-butyl-2,3,6-trimethylphenyl)methyl]-3-ethyl-1,5-bis(2,2,6,6-tetramethylpiperidin-4-yl)pentane-2,4-dione is CCC(Cc1c(C)cc(C(C)(C)C)c(C)c1C)(C(=O)CC1CC(C)(C)NC(C)(C)C1)C(=O)CC1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 3-[(4-tert-butyl-2,3,6-trimethylphenyl)methyl]-3-ethyl-1,5-bis(2,2,6,6-tetramethylpiperidin-4-yl)pentane-2,4-dione?
The InChIKey is YGVKZIWXCBRRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66N2O2/c1-16-39(32(42)18-28-20-35(8,9)40-36(10,11)21-28,33(43)19-29-22-37(12,13)41-38(14,15)23-29)24-30-25(2)17-31(34(5,6)7)27(4)26(30)3/h17,28-29,40-41H,16,18-24H2,1-15H3.
What are the key properties of 3-[(4-tert-butyl-2,3,6-trimethylphenyl)methyl]-3-ethyl-1,5-bis(2,2,6,6-tetramethylpiperidin-4-yl)pentane-2,4-dione?
3-[(4-tert-butyl-2,3,6-trimethylphenyl)methyl]-3-ethyl-1,5-bis(2,2,6,6-tetramethylpiperidin-4-yl)pentane-2,4-dione has a molecular weight of 594.97 g/mol, XLogP of 8.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-2,3,6-trimethylphenyl)methyl]-3-ethyl-1,5-bis(2,2,6,6-tetramethylpiperidin-4-yl)pentane-2,4-dione is sourced from PubChem (CID 143485706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).