5-[2-(2-aminoethoxy)-2-methylbutoxy]-5-methylhexan-2-one

C14H29NO3 — CID 163846800

IUPAC5-[2-(2-aminoethoxy)-2-methylbutoxy]-5-methylhexan-2-one
SMILESCCC(C)(COC(C)(C)CCC(C)=O)OCCN
InChIInChI=1S/C14H29NO3/c1-6-14(5,17-10-9-15)11-18-13(3,4)8-7-12(2)16/h6-11,15H2,1-5H3
InChIKeyOQWWZKIYDZOCJN-UHFFFAOYSA-N
MW259.39 g/mol
LogP2.29
Rot. Bonds10

About 5-[2-(2-aminoethoxy)-2-methylbutoxy]-5-methylhexan-2-one

5-[2-(2-aminoethoxy)-2-methylbutoxy]-5-methylhexan-2-one (PubChem CID 163846800) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is 5-[2-(2-aminoethoxy)-2-methylbutoxy]-5-methylhexan-2-one.

Molecular Properties

Compound Name5-[2-(2-aminoethoxy)-2-methylbutoxy]-5-methylhexan-2-one
PubChem CID163846800
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Name5-[2-(2-aminoethoxy)-2-methylbutoxy]-5-methylhexan-2-one
SMILESCCC(C)(COC(C)(C)CCC(C)=O)OCCN
InChIInChI=1S/C14H29NO3/c1-6-14(5,17-10-9-15)11-18-13(3,4)8-7-12(2)16/h6-11,15H2,1-5H3
InChIKeyOQWWZKIYDZOCJN-UHFFFAOYSA-N
XLogP2.29
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-aminoethoxy)-2-methylbutoxy]-5-methylhexan-2-one?
The IUPAC name of 5-[2-(2-aminoethoxy)-2-methylbutoxy]-5-methylhexan-2-one (CID 163846800) is 5-[2-(2-aminoethoxy)-2-methylbutoxy]-5-methylhexan-2-one.
What is the SMILES notation for 5-[2-(2-aminoethoxy)-2-methylbutoxy]-5-methylhexan-2-one?
The canonical SMILES for 5-[2-(2-aminoethoxy)-2-methylbutoxy]-5-methylhexan-2-one is CCC(C)(COC(C)(C)CCC(C)=O)OCCN.
What is the InChIKey of 5-[2-(2-aminoethoxy)-2-methylbutoxy]-5-methylhexan-2-one?
The InChIKey is OQWWZKIYDZOCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3/c1-6-14(5,17-10-9-15)11-18-13(3,4)8-7-12(2)16/h6-11,15H2,1-5H3.
What are the key properties of 5-[2-(2-aminoethoxy)-2-methylbutoxy]-5-methylhexan-2-one?
5-[2-(2-aminoethoxy)-2-methylbutoxy]-5-methylhexan-2-one has a molecular weight of 259.39 g/mol, XLogP of 2.29, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-aminoethoxy)-2-methylbutoxy]-5-methylhexan-2-one is sourced from PubChem (CID 163846800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).