methyl 2-methyl-6-(oxetan-3-yloxy)-2-(propan-2-ylamino)hexanoate

C14H27NO4 — CID 102607425

IUPACmethyl 2-methyl-6-(oxetan-3-yloxy)-2-(propan-2-ylamino)hexanoate
SMILESCOC(=O)C(C)(CCCCOC1COC1)NC(C)C
InChIInChI=1S/C14H27NO4/c1-11(2)15-14(3,13(16)17-4)7-5-6-8-19-12-9-18-10-12/h11-12,15H,5-10H2,1-4H3
InChIKeyJKGTUEOZVDFJNZ-UHFFFAOYSA-N
MW273.37 g/mol
LogP1.50
Rot. Bonds9

About methyl 2-methyl-6-(oxetan-3-yloxy)-2-(propan-2-ylamino)hexanoate

methyl 2-methyl-6-(oxetan-3-yloxy)-2-(propan-2-ylamino)hexanoate (PubChem CID 102607425) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is methyl 2-methyl-6-(oxetan-3-yloxy)-2-(propan-2-ylamino)hexanoate.

Molecular Properties

Compound Namemethyl 2-methyl-6-(oxetan-3-yloxy)-2-(propan-2-ylamino)hexanoate
PubChem CID102607425
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Namemethyl 2-methyl-6-(oxetan-3-yloxy)-2-(propan-2-ylamino)hexanoate
SMILESCOC(=O)C(C)(CCCCOC1COC1)NC(C)C
InChIInChI=1S/C14H27NO4/c1-11(2)15-14(3,13(16)17-4)7-5-6-8-19-12-9-18-10-12/h11-12,15H,5-10H2,1-4H3
InChIKeyJKGTUEOZVDFJNZ-UHFFFAOYSA-N
XLogP1.50
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-6-(oxetan-3-yloxy)-2-(propan-2-ylamino)hexanoate?
The IUPAC name of methyl 2-methyl-6-(oxetan-3-yloxy)-2-(propan-2-ylamino)hexanoate (CID 102607425) is methyl 2-methyl-6-(oxetan-3-yloxy)-2-(propan-2-ylamino)hexanoate.
What is the SMILES notation for methyl 2-methyl-6-(oxetan-3-yloxy)-2-(propan-2-ylamino)hexanoate?
The canonical SMILES for methyl 2-methyl-6-(oxetan-3-yloxy)-2-(propan-2-ylamino)hexanoate is COC(=O)C(C)(CCCCOC1COC1)NC(C)C.
What is the InChIKey of methyl 2-methyl-6-(oxetan-3-yloxy)-2-(propan-2-ylamino)hexanoate?
The InChIKey is JKGTUEOZVDFJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c1-11(2)15-14(3,13(16)17-4)7-5-6-8-19-12-9-18-10-12/h11-12,15H,5-10H2,1-4H3.
What are the key properties of methyl 2-methyl-6-(oxetan-3-yloxy)-2-(propan-2-ylamino)hexanoate?
methyl 2-methyl-6-(oxetan-3-yloxy)-2-(propan-2-ylamino)hexanoate has a molecular weight of 273.37 g/mol, XLogP of 1.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-6-(oxetan-3-yloxy)-2-(propan-2-ylamino)hexanoate is sourced from PubChem (CID 102607425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).