[6-(tert-butylamino)-2,5,5-trimethyl-6-oxohexan-2-yl] 2-ethyl-2-methylbutanoate

C20H39NO3 — CID 123518152

IUPAC[6-(tert-butylamino)-2,5,5-trimethyl-6-oxohexan-2-yl] 2-ethyl-2-methylbutanoate
SMILESCCC(C)(CC)C(=O)OC(C)(C)CCC(C)(C)C(=O)NC(C)(C)C
InChIInChI=1S/C20H39NO3/c1-11-20(10,12-2)16(23)24-19(8,9)14-13-18(6,7)15(22)21-17(3,4)5/h11-14H2,1-10H3,(H,21,22)
InChIKeyJNUIDLGKGPLUPV-UHFFFAOYSA-N
MW341.54 g/mol
LogP4.86
Rot. Bonds8

About [6-(tert-butylamino)-2,5,5-trimethyl-6-oxohexan-2-yl] 2-ethyl-2-methylbutanoate

[6-(tert-butylamino)-2,5,5-trimethyl-6-oxohexan-2-yl] 2-ethyl-2-methylbutanoate (PubChem CID 123518152) has the molecular formula C20H39NO3 and a molecular weight of 341.54 g/mol. Its IUPAC name is [6-(tert-butylamino)-2,5,5-trimethyl-6-oxohexan-2-yl] 2-ethyl-2-methylbutanoate.

Molecular Properties

Compound Name[6-(tert-butylamino)-2,5,5-trimethyl-6-oxohexan-2-yl] 2-ethyl-2-methylbutanoate
PubChem CID123518152
Molecular FormulaC20H39NO3
Molecular Weight341.54 g/mol
Exact Mass341.29
IUPAC Name[6-(tert-butylamino)-2,5,5-trimethyl-6-oxohexan-2-yl] 2-ethyl-2-methylbutanoate
SMILESCCC(C)(CC)C(=O)OC(C)(C)CCC(C)(C)C(=O)NC(C)(C)C
InChIInChI=1S/C20H39NO3/c1-11-20(10,12-2)16(23)24-19(8,9)14-13-18(6,7)15(22)21-17(3,4)5/h11-14H2,1-10H3,(H,21,22)
InChIKeyJNUIDLGKGPLUPV-UHFFFAOYSA-N
XLogP4.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-(tert-butylamino)-2,5,5-trimethyl-6-oxohexan-2-yl] 2-ethyl-2-methylbutanoate?
The IUPAC name of [6-(tert-butylamino)-2,5,5-trimethyl-6-oxohexan-2-yl] 2-ethyl-2-methylbutanoate (CID 123518152) is [6-(tert-butylamino)-2,5,5-trimethyl-6-oxohexan-2-yl] 2-ethyl-2-methylbutanoate.
What is the SMILES notation for [6-(tert-butylamino)-2,5,5-trimethyl-6-oxohexan-2-yl] 2-ethyl-2-methylbutanoate?
The canonical SMILES for [6-(tert-butylamino)-2,5,5-trimethyl-6-oxohexan-2-yl] 2-ethyl-2-methylbutanoate is CCC(C)(CC)C(=O)OC(C)(C)CCC(C)(C)C(=O)NC(C)(C)C.
What is the InChIKey of [6-(tert-butylamino)-2,5,5-trimethyl-6-oxohexan-2-yl] 2-ethyl-2-methylbutanoate?
The InChIKey is JNUIDLGKGPLUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO3/c1-11-20(10,12-2)16(23)24-19(8,9)14-13-18(6,7)15(22)21-17(3,4)5/h11-14H2,1-10H3,(H,21,22).
What are the key properties of [6-(tert-butylamino)-2,5,5-trimethyl-6-oxohexan-2-yl] 2-ethyl-2-methylbutanoate?
[6-(tert-butylamino)-2,5,5-trimethyl-6-oxohexan-2-yl] 2-ethyl-2-methylbutanoate has a molecular weight of 341.54 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(tert-butylamino)-2,5,5-trimethyl-6-oxohexan-2-yl] 2-ethyl-2-methylbutanoate is sourced from PubChem (CID 123518152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).