(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate

C27H45NO3 — CID 54393676

IUPAC(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCCC1(C)CC(OC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(C)C(C)(CC)N1
InChIInChI=1S/C27H45NO3/c1-12-26(10)16-21(17(3)27(11,13-2)28-26)31-23(30)18-14-19(24(4,5)6)22(29)20(15-18)25(7,8)9/h14-15,17,21,28-29H,12-13,16H2,1-11H3
InChIKeyVIKQZSVMQARXBB-UHFFFAOYSA-N
MW431.66 g/mol
LogP6.48
Rot. Bonds4

About (2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate

(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate (PubChem CID 54393676) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is (2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate.

Molecular Properties

Compound Name(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate
PubChem CID54393676
Molecular FormulaC27H45NO3
Molecular Weight431.66 g/mol
Exact Mass431.34
IUPAC Name(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCCC1(C)CC(OC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(C)C(C)(CC)N1
InChIInChI=1S/C27H45NO3/c1-12-26(10)16-21(17(3)27(11,13-2)28-26)31-23(30)18-14-19(24(4,5)6)22(29)20(15-18)25(7,8)9/h14-15,17,21,28-29H,12-13,16H2,1-11H3
InChIKeyVIKQZSVMQARXBB-UHFFFAOYSA-N
XLogP6.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate?
The IUPAC name of (2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate (CID 54393676) is (2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate.
What is the SMILES notation for (2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate?
The canonical SMILES for (2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate is CCC1(C)CC(OC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(C)C(C)(CC)N1.
What is the InChIKey of (2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate?
The InChIKey is VIKQZSVMQARXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO3/c1-12-26(10)16-21(17(3)27(11,13-2)28-26)31-23(30)18-14-19(24(4,5)6)22(29)20(15-18)25(7,8)9/h14-15,17,21,28-29H,12-13,16H2,1-11H3.
What are the key properties of (2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate?
(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate has a molecular weight of 431.66 g/mol, XLogP of 6.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate is sourced from PubChem (CID 54393676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).