methyl 3-(2-aminopropan-2-yl)-5-methoxy-5-methylhexanoate

C12H25NO3 — CID 106676539

IUPACmethyl 3-(2-aminopropan-2-yl)-5-methoxy-5-methylhexanoate
SMILESCOC(=O)CC(CC(C)(C)OC)C(C)(C)N
InChIInChI=1S/C12H25NO3/c1-11(2,16-6)8-9(12(3,4)13)7-10(14)15-5/h9H,7-8,13H2,1-6H3
InChIKeyDNJZQTCOYLUBRU-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.72
Rot. Bonds6

About methyl 3-(2-aminopropan-2-yl)-5-methoxy-5-methylhexanoate

methyl 3-(2-aminopropan-2-yl)-5-methoxy-5-methylhexanoate (PubChem CID 106676539) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is methyl 3-(2-aminopropan-2-yl)-5-methoxy-5-methylhexanoate.

Molecular Properties

Compound Namemethyl 3-(2-aminopropan-2-yl)-5-methoxy-5-methylhexanoate
PubChem CID106676539
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Namemethyl 3-(2-aminopropan-2-yl)-5-methoxy-5-methylhexanoate
SMILESCOC(=O)CC(CC(C)(C)OC)C(C)(C)N
InChIInChI=1S/C12H25NO3/c1-11(2,16-6)8-9(12(3,4)13)7-10(14)15-5/h9H,7-8,13H2,1-6H3
InChIKeyDNJZQTCOYLUBRU-UHFFFAOYSA-N
XLogP1.72
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-aminopropan-2-yl)-5-methoxy-5-methylhexanoate?
The IUPAC name of methyl 3-(2-aminopropan-2-yl)-5-methoxy-5-methylhexanoate (CID 106676539) is methyl 3-(2-aminopropan-2-yl)-5-methoxy-5-methylhexanoate.
What is the SMILES notation for methyl 3-(2-aminopropan-2-yl)-5-methoxy-5-methylhexanoate?
The canonical SMILES for methyl 3-(2-aminopropan-2-yl)-5-methoxy-5-methylhexanoate is COC(=O)CC(CC(C)(C)OC)C(C)(C)N.
What is the InChIKey of methyl 3-(2-aminopropan-2-yl)-5-methoxy-5-methylhexanoate?
The InChIKey is DNJZQTCOYLUBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-11(2,16-6)8-9(12(3,4)13)7-10(14)15-5/h9H,7-8,13H2,1-6H3.
What are the key properties of methyl 3-(2-aminopropan-2-yl)-5-methoxy-5-methylhexanoate?
methyl 3-(2-aminopropan-2-yl)-5-methoxy-5-methylhexanoate has a molecular weight of 231.34 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-aminopropan-2-yl)-5-methoxy-5-methylhexanoate is sourced from PubChem (CID 106676539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).