1-[2-(2-aminoethoxy)ethoxy]-4-methylhexan-2-one

C11H23NO3 — CID 123252218

IUPAC1-[2-(2-aminoethoxy)ethoxy]-4-methylhexan-2-one
SMILESCCC(C)CC(=O)COCCOCCN
InChIInChI=1S/C11H23NO3/c1-3-10(2)8-11(13)9-15-7-6-14-5-4-12/h10H,3-9,12H2,1-2H3
InChIKeyWIKVLLKLGCMPIK-UHFFFAOYSA-N
MW217.31 g/mol
LogP0.98
Rot. Bonds10

About 1-[2-(2-aminoethoxy)ethoxy]-4-methylhexan-2-one

1-[2-(2-aminoethoxy)ethoxy]-4-methylhexan-2-one (PubChem CID 123252218) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is 1-[2-(2-aminoethoxy)ethoxy]-4-methylhexan-2-one.

Molecular Properties

Compound Name1-[2-(2-aminoethoxy)ethoxy]-4-methylhexan-2-one
PubChem CID123252218
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Name1-[2-(2-aminoethoxy)ethoxy]-4-methylhexan-2-one
SMILESCCC(C)CC(=O)COCCOCCN
InChIInChI=1S/C11H23NO3/c1-3-10(2)8-11(13)9-15-7-6-14-5-4-12/h10H,3-9,12H2,1-2H3
InChIKeyWIKVLLKLGCMPIK-UHFFFAOYSA-N
XLogP0.98
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[2-(2-aminoethoxy)ethoxy]-4-methylhexan-2-one?
The IUPAC name of 1-[2-(2-aminoethoxy)ethoxy]-4-methylhexan-2-one (CID 123252218) is 1-[2-(2-aminoethoxy)ethoxy]-4-methylhexan-2-one.
What is the SMILES notation for 1-[2-(2-aminoethoxy)ethoxy]-4-methylhexan-2-one?
The canonical SMILES for 1-[2-(2-aminoethoxy)ethoxy]-4-methylhexan-2-one is CCC(C)CC(=O)COCCOCCN.
What is the InChIKey of 1-[2-(2-aminoethoxy)ethoxy]-4-methylhexan-2-one?
The InChIKey is WIKVLLKLGCMPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3/c1-3-10(2)8-11(13)9-15-7-6-14-5-4-12/h10H,3-9,12H2,1-2H3.
What are the key properties of 1-[2-(2-aminoethoxy)ethoxy]-4-methylhexan-2-one?
1-[2-(2-aminoethoxy)ethoxy]-4-methylhexan-2-one has a molecular weight of 217.31 g/mol, XLogP of 0.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethoxy)ethoxy]-4-methylhexan-2-one is sourced from PubChem (CID 123252218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).