1-[2-(dimethylamino)ethoxy]-4,5,5-trimethylhexan-3-one

C13H27NO2 — CID 58408951

IUPAC1-[2-(dimethylamino)ethoxy]-4,5,5-trimethylhexan-3-one
SMILESCC(C(=O)CCOCCN(C)C)C(C)(C)C
InChIInChI=1S/C13H27NO2/c1-11(13(2,3)4)12(15)7-9-16-10-8-14(5)6/h11H,7-10H2,1-6H3
InChIKeyNAIYXRSRZGPEMH-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.21
Rot. Bonds7

About 1-[2-(dimethylamino)ethoxy]-4,5,5-trimethylhexan-3-one

1-[2-(dimethylamino)ethoxy]-4,5,5-trimethylhexan-3-one (PubChem CID 58408951) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethoxy]-4,5,5-trimethylhexan-3-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethoxy]-4,5,5-trimethylhexan-3-one
PubChem CID58408951
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name1-[2-(dimethylamino)ethoxy]-4,5,5-trimethylhexan-3-one
SMILESCC(C(=O)CCOCCN(C)C)C(C)(C)C
InChIInChI=1S/C13H27NO2/c1-11(13(2,3)4)12(15)7-9-16-10-8-14(5)6/h11H,7-10H2,1-6H3
InChIKeyNAIYXRSRZGPEMH-UHFFFAOYSA-N
XLogP2.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(dimethylamino)ethoxy]-4,5,5-trimethylhexan-3-one?
The IUPAC name of 1-[2-(dimethylamino)ethoxy]-4,5,5-trimethylhexan-3-one (CID 58408951) is 1-[2-(dimethylamino)ethoxy]-4,5,5-trimethylhexan-3-one.
What is the SMILES notation for 1-[2-(dimethylamino)ethoxy]-4,5,5-trimethylhexan-3-one?
The canonical SMILES for 1-[2-(dimethylamino)ethoxy]-4,5,5-trimethylhexan-3-one is CC(C(=O)CCOCCN(C)C)C(C)(C)C.
What is the InChIKey of 1-[2-(dimethylamino)ethoxy]-4,5,5-trimethylhexan-3-one?
The InChIKey is NAIYXRSRZGPEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-11(13(2,3)4)12(15)7-9-16-10-8-14(5)6/h11H,7-10H2,1-6H3.
What are the key properties of 1-[2-(dimethylamino)ethoxy]-4,5,5-trimethylhexan-3-one?
1-[2-(dimethylamino)ethoxy]-4,5,5-trimethylhexan-3-one has a molecular weight of 229.36 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethoxy]-4,5,5-trimethylhexan-3-one is sourced from PubChem (CID 58408951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).