[2,4-dimethyl-4-[(2-methylpropan-2-yl)oxy]pentyl] 4-(tert-butylamino)-2,4-dimethylpentanoate

C22H45NO3 — CID 138514165

IUPAC[2,4-dimethyl-4-[(2-methylpropan-2-yl)oxy]pentyl] 4-(tert-butylamino)-2,4-dimethylpentanoate
SMILESCC(COC(=O)C(C)CC(C)(C)NC(C)(C)C)CC(C)(C)OC(C)(C)C
InChIInChI=1S/C22H45NO3/c1-16(13-22(11,12)26-20(6,7)8)15-25-18(24)17(2)14-21(9,10)23-19(3,4)5/h16-17,23H,13-15H2,1-12H3
InChIKeyKZGJEFQQCBJTJE-UHFFFAOYSA-N
MW371.61 g/mol
LogP5.34
Rot. Bonds9

About [2,4-dimethyl-4-[(2-methylpropan-2-yl)oxy]pentyl] 4-(tert-butylamino)-2,4-dimethylpentanoate

[2,4-dimethyl-4-[(2-methylpropan-2-yl)oxy]pentyl] 4-(tert-butylamino)-2,4-dimethylpentanoate (PubChem CID 138514165) has the molecular formula C22H45NO3 and a molecular weight of 371.61 g/mol. Its IUPAC name is [2,4-dimethyl-4-[(2-methylpropan-2-yl)oxy]pentyl] 4-(tert-butylamino)-2,4-dimethylpentanoate.

Molecular Properties

Compound Name[2,4-dimethyl-4-[(2-methylpropan-2-yl)oxy]pentyl] 4-(tert-butylamino)-2,4-dimethylpentanoate
PubChem CID138514165
Molecular FormulaC22H45NO3
Molecular Weight371.61 g/mol
Exact Mass371.34
IUPAC Name[2,4-dimethyl-4-[(2-methylpropan-2-yl)oxy]pentyl] 4-(tert-butylamino)-2,4-dimethylpentanoate
SMILESCC(COC(=O)C(C)CC(C)(C)NC(C)(C)C)CC(C)(C)OC(C)(C)C
InChIInChI=1S/C22H45NO3/c1-16(13-22(11,12)26-20(6,7)8)15-25-18(24)17(2)14-21(9,10)23-19(3,4)5/h16-17,23H,13-15H2,1-12H3
InChIKeyKZGJEFQQCBJTJE-UHFFFAOYSA-N
XLogP5.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2,4-dimethyl-4-[(2-methylpropan-2-yl)oxy]pentyl] 4-(tert-butylamino)-2,4-dimethylpentanoate?
The IUPAC name of [2,4-dimethyl-4-[(2-methylpropan-2-yl)oxy]pentyl] 4-(tert-butylamino)-2,4-dimethylpentanoate (CID 138514165) is [2,4-dimethyl-4-[(2-methylpropan-2-yl)oxy]pentyl] 4-(tert-butylamino)-2,4-dimethylpentanoate.
What is the SMILES notation for [2,4-dimethyl-4-[(2-methylpropan-2-yl)oxy]pentyl] 4-(tert-butylamino)-2,4-dimethylpentanoate?
The canonical SMILES for [2,4-dimethyl-4-[(2-methylpropan-2-yl)oxy]pentyl] 4-(tert-butylamino)-2,4-dimethylpentanoate is CC(COC(=O)C(C)CC(C)(C)NC(C)(C)C)CC(C)(C)OC(C)(C)C.
What is the InChIKey of [2,4-dimethyl-4-[(2-methylpropan-2-yl)oxy]pentyl] 4-(tert-butylamino)-2,4-dimethylpentanoate?
The InChIKey is KZGJEFQQCBJTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO3/c1-16(13-22(11,12)26-20(6,7)8)15-25-18(24)17(2)14-21(9,10)23-19(3,4)5/h16-17,23H,13-15H2,1-12H3.
What are the key properties of [2,4-dimethyl-4-[(2-methylpropan-2-yl)oxy]pentyl] 4-(tert-butylamino)-2,4-dimethylpentanoate?
[2,4-dimethyl-4-[(2-methylpropan-2-yl)oxy]pentyl] 4-(tert-butylamino)-2,4-dimethylpentanoate has a molecular weight of 371.61 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dimethyl-4-[(2-methylpropan-2-yl)oxy]pentyl] 4-(tert-butylamino)-2,4-dimethylpentanoate is sourced from PubChem (CID 138514165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).