1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-3-[1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)oxyethenyl]-3-[(3,5-ditert-butylphenyl)methyl]heptan-2-one

C46H76N2O4 — CID 143317338

IUPAC1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-3-[1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)oxyethenyl]-3-[(3,5-ditert-butylphenyl)methyl]heptan-2-one
SMILESC=C(OC1CC(C)(C)N(C(C)=O)C(C)(C)C1)C(CCCC)(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(=O)CC1CC(C)(C)N(C(C)=O)C(C)(C)C1
InChIInChI=1S/C46H76N2O4/c1-19-20-21-46(28-34-22-36(40(5,6)7)25-37(23-34)41(8,9)10,31(2)52-38-29-44(15,16)48(33(4)50)45(17,18)30-38)39(51)24-35-26-42(11,12)47(32(3)49)43(13,14)27-35/h22-23,25,35,38H,2,19-21,24,26-30H2,1,3-18H3
InChIKeyZQFSYMJUTKPSKE-UHFFFAOYSA-N
MW721.12 g/mol
LogP10.87
Rot. Bonds11

About 1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-3-[1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)oxyethenyl]-3-[(3,5-ditert-butylphenyl)methyl]heptan-2-one

1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-3-[1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)oxyethenyl]-3-[(3,5-ditert-butylphenyl)methyl]heptan-2-one (PubChem CID 143317338) has the molecular formula C46H76N2O4 and a molecular weight of 721.12 g/mol. Its IUPAC name is 1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-3-[1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)oxyethenyl]-3-[(3,5-ditert-butylphenyl)methyl]heptan-2-one.

Molecular Properties

Compound Name1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-3-[1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)oxyethenyl]-3-[(3,5-ditert-butylphenyl)methyl]heptan-2-one
PubChem CID143317338
Molecular FormulaC46H76N2O4
Molecular Weight721.12 g/mol
Exact Mass720.58
IUPAC Name1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-3-[1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)oxyethenyl]-3-[(3,5-ditert-butylphenyl)methyl]heptan-2-one
SMILESC=C(OC1CC(C)(C)N(C(C)=O)C(C)(C)C1)C(CCCC)(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(=O)CC1CC(C)(C)N(C(C)=O)C(C)(C)C1
InChIInChI=1S/C46H76N2O4/c1-19-20-21-46(28-34-22-36(40(5,6)7)25-37(23-34)41(8,9)10,31(2)52-38-29-44(15,16)48(33(4)50)45(17,18)30-38)39(51)24-35-26-42(11,12)47(32(3)49)43(13,14)27-35/h22-23,25,35,38H,2,19-21,24,26-30H2,1,3-18H3
InChIKeyZQFSYMJUTKPSKE-UHFFFAOYSA-N
XLogP10.87
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.12
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-3-[1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)oxyethenyl]-3-[(3,5-ditert-butylphenyl)methyl]heptan-2-one?
The IUPAC name of 1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-3-[1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)oxyethenyl]-3-[(3,5-ditert-butylphenyl)methyl]heptan-2-one (CID 143317338) is 1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-3-[1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)oxyethenyl]-3-[(3,5-ditert-butylphenyl)methyl]heptan-2-one.
What is the SMILES notation for 1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-3-[1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)oxyethenyl]-3-[(3,5-ditert-butylphenyl)methyl]heptan-2-one?
The canonical SMILES for 1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-3-[1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)oxyethenyl]-3-[(3,5-ditert-butylphenyl)methyl]heptan-2-one is C=C(OC1CC(C)(C)N(C(C)=O)C(C)(C)C1)C(CCCC)(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(=O)CC1CC(C)(C)N(C(C)=O)C(C)(C)C1.
What is the InChIKey of 1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-3-[1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)oxyethenyl]-3-[(3,5-ditert-butylphenyl)methyl]heptan-2-one?
The InChIKey is ZQFSYMJUTKPSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H76N2O4/c1-19-20-21-46(28-34-22-36(40(5,6)7)25-37(23-34)41(8,9)10,31(2)52-38-29-44(15,16)48(33(4)50)45(17,18)30-38)39(51)24-35-26-42(11,12)47(32(3)49)43(13,14)27-35/h22-23,25,35,38H,2,19-21,24,26-30H2,1,3-18H3.
What are the key properties of 1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-3-[1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)oxyethenyl]-3-[(3,5-ditert-butylphenyl)methyl]heptan-2-one?
1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-3-[1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)oxyethenyl]-3-[(3,5-ditert-butylphenyl)methyl]heptan-2-one has a molecular weight of 721.12 g/mol, XLogP of 10.87, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-3-[1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)oxyethenyl]-3-[(3,5-ditert-butylphenyl)methyl]heptan-2-one is sourced from PubChem (CID 143317338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).