2-tert-butyl-1-methylpiperidin-4-one;bis(3-tert-butyl-1-propan-2-ylcyclohexan-1-ol)

C36H71NO3 — CID 158962745

IUPAC2-tert-butyl-1-methylpiperidin-4-one;bis(3-tert-butyl-1-propan-2-ylcyclohexan-1-ol)
SMILESCC(C)C1(O)CCCC(C(C)(C)C)C1.CC(C)C1(O)CCCC(C(C)(C)C)C1.CN1CCC(=O)CC1C(C)(C)C
InChIInChI=1S/2C13H26O.C10H19NO/c2*1-10(2)13(14)8-6-7-11(9-13)12(3,4)5;1-10(2,3)9-7-8(12)5-6-11(9)4/h2*10-11,14H,6-9H2,1-5H3;9H,5-7H2,1-4H3
InChIKeyJMVBZTRCRPUUQG-UHFFFAOYSA-N
MW565.97 g/mol
LogP8.92
Rot. Bonds2

About 2-tert-butyl-1-methylpiperidin-4-one;bis(3-tert-butyl-1-propan-2-ylcyclohexan-1-ol)

2-tert-butyl-1-methylpiperidin-4-one;bis(3-tert-butyl-1-propan-2-ylcyclohexan-1-ol) (PubChem CID 158962745) has the molecular formula C36H71NO3 and a molecular weight of 565.97 g/mol. Its IUPAC name is 2-tert-butyl-1-methylpiperidin-4-one;bis(3-tert-butyl-1-propan-2-ylcyclohexan-1-ol).

Molecular Properties

Compound Name2-tert-butyl-1-methylpiperidin-4-one;bis(3-tert-butyl-1-propan-2-ylcyclohexan-1-ol)
PubChem CID158962745
Molecular FormulaC36H71NO3
Molecular Weight565.97 g/mol
Exact Mass565.54
IUPAC Name2-tert-butyl-1-methylpiperidin-4-one;bis(3-tert-butyl-1-propan-2-ylcyclohexan-1-ol)
SMILESCC(C)C1(O)CCCC(C(C)(C)C)C1.CC(C)C1(O)CCCC(C(C)(C)C)C1.CN1CCC(=O)CC1C(C)(C)C
InChIInChI=1S/2C13H26O.C10H19NO/c2*1-10(2)13(14)8-6-7-11(9-13)12(3,4)5;1-10(2,3)9-7-8(12)5-6-11(9)4/h2*10-11,14H,6-9H2,1-5H3;9H,5-7H2,1-4H3
InChIKeyJMVBZTRCRPUUQG-UHFFFAOYSA-N
XLogP8.92
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.97
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-methylpiperidin-4-one;bis(3-tert-butyl-1-propan-2-ylcyclohexan-1-ol)?
The IUPAC name of 2-tert-butyl-1-methylpiperidin-4-one;bis(3-tert-butyl-1-propan-2-ylcyclohexan-1-ol) (CID 158962745) is 2-tert-butyl-1-methylpiperidin-4-one;bis(3-tert-butyl-1-propan-2-ylcyclohexan-1-ol).
What is the SMILES notation for 2-tert-butyl-1-methylpiperidin-4-one;bis(3-tert-butyl-1-propan-2-ylcyclohexan-1-ol)?
The canonical SMILES for 2-tert-butyl-1-methylpiperidin-4-one;bis(3-tert-butyl-1-propan-2-ylcyclohexan-1-ol) is CC(C)C1(O)CCCC(C(C)(C)C)C1.CC(C)C1(O)CCCC(C(C)(C)C)C1.CN1CCC(=O)CC1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-methylpiperidin-4-one;bis(3-tert-butyl-1-propan-2-ylcyclohexan-1-ol)?
The InChIKey is JMVBZTRCRPUUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H26O.C10H19NO/c2*1-10(2)13(14)8-6-7-11(9-13)12(3,4)5;1-10(2,3)9-7-8(12)5-6-11(9)4/h2*10-11,14H,6-9H2,1-5H3;9H,5-7H2,1-4H3.
What are the key properties of 2-tert-butyl-1-methylpiperidin-4-one;bis(3-tert-butyl-1-propan-2-ylcyclohexan-1-ol)?
2-tert-butyl-1-methylpiperidin-4-one;bis(3-tert-butyl-1-propan-2-ylcyclohexan-1-ol) has a molecular weight of 565.97 g/mol, XLogP of 8.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-methylpiperidin-4-one;bis(3-tert-butyl-1-propan-2-ylcyclohexan-1-ol) is sourced from PubChem (CID 158962745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).