3-ethyl-3-methyl-1-[2-[2-(3-methylhexan-3-ylamino)ethoxy]ethoxy]hexan-2-one

C20H41NO3 — CID 91440027

IUPAC3-ethyl-3-methyl-1-[2-[2-(3-methylhexan-3-ylamino)ethoxy]ethoxy]hexan-2-one
SMILESCCCC(C)(CC)NCCOCCOCC(=O)C(C)(CC)CCC
InChIInChI=1S/C20H41NO3/c1-7-11-19(5,9-3)18(22)17-24-16-15-23-14-13-21-20(6,10-4)12-8-2/h21H,7-17H2,1-6H3
InChIKeyOFGUPFUXMWMCNW-UHFFFAOYSA-N
MW343.55 g/mol
LogP4.36
Rot. Bonds16

About 3-ethyl-3-methyl-1-[2-[2-(3-methylhexan-3-ylamino)ethoxy]ethoxy]hexan-2-one

3-ethyl-3-methyl-1-[2-[2-(3-methylhexan-3-ylamino)ethoxy]ethoxy]hexan-2-one (PubChem CID 91440027) has the molecular formula C20H41NO3 and a molecular weight of 343.55 g/mol. Its IUPAC name is 3-ethyl-3-methyl-1-[2-[2-(3-methylhexan-3-ylamino)ethoxy]ethoxy]hexan-2-one.

Molecular Properties

Compound Name3-ethyl-3-methyl-1-[2-[2-(3-methylhexan-3-ylamino)ethoxy]ethoxy]hexan-2-one
PubChem CID91440027
Molecular FormulaC20H41NO3
Molecular Weight343.55 g/mol
Exact Mass343.31
IUPAC Name3-ethyl-3-methyl-1-[2-[2-(3-methylhexan-3-ylamino)ethoxy]ethoxy]hexan-2-one
SMILESCCCC(C)(CC)NCCOCCOCC(=O)C(C)(CC)CCC
InChIInChI=1S/C20H41NO3/c1-7-11-19(5,9-3)18(22)17-24-16-15-23-14-13-21-20(6,10-4)12-8-2/h21H,7-17H2,1-6H3
InChIKeyOFGUPFUXMWMCNW-UHFFFAOYSA-N
XLogP4.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.55
LogP ≤ 54.36
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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Related Compounds

2-[2-(3-ethyl-3-methyl-2-oxopentoxy)ethoxy]-N-[2-[2-[2-(3-methylpentan-3-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide
CID 149268312
1-[2-[2-(2-methylbutan-2-ylamino)ethoxy]ethoxy]pentan-2-one
CID 166946062
1-[2-[2-[2-(3-ethyl-2-oxohexoxy)ethoxy]ethoxy]ethoxy]-3-methyl-3-propylhexan-2-one
CID 167191838
1-[2-[2-[(7-amino-2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)amino]ethoxy]ethoxy]-3-ethyl-3,4-dimethyl-4-propyloctan-2-one
CID 138737622
1-[2-(2-methoxyethoxy)ethoxy]-3,3-dimethylpentan-2-one
CID 89017435
4-butyl-4-methyl-1-[2-[2-(2-methylpentan-2-ylamino)ethoxy]ethoxy]nonan-3-one
CID 139546444
1-[2-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one
CID 166662752
2,2-dimethyl-N-[[4-[2-[2-(3-methylhexan-3-ylamino)ethoxy]ethyl]morpholin-2-yl]methyl]butanamide
CID 170249660
2-[[2-methyl-4-[2-[2-[(2-methyl-3-oxopentan-2-yl)amino]ethoxy]ethoxy]-3-oxobutan-2-yl]amino]acetamide
CID 143937201
1-[2-[2-(2-aminopropan-2-ylamino)ethoxy]ethoxy]-3,3,4-trimethylpentan-2-one
CID 167053489
2,2-dimethyl-N-[3-(3-methylhexan-3-ylamino)propyl]propanamide
CID 144530466
1-(2-butoxyethoxy)-3,3-dimethylbutan-2-one
CID 43800229

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methyl-1-[2-[2-(3-methylhexan-3-ylamino)ethoxy]ethoxy]hexan-2-one?
The IUPAC name of 3-ethyl-3-methyl-1-[2-[2-(3-methylhexan-3-ylamino)ethoxy]ethoxy]hexan-2-one (CID 91440027) is 3-ethyl-3-methyl-1-[2-[2-(3-methylhexan-3-ylamino)ethoxy]ethoxy]hexan-2-one.
What is the SMILES notation for 3-ethyl-3-methyl-1-[2-[2-(3-methylhexan-3-ylamino)ethoxy]ethoxy]hexan-2-one?
The canonical SMILES for 3-ethyl-3-methyl-1-[2-[2-(3-methylhexan-3-ylamino)ethoxy]ethoxy]hexan-2-one is CCCC(C)(CC)NCCOCCOCC(=O)C(C)(CC)CCC.
What is the InChIKey of 3-ethyl-3-methyl-1-[2-[2-(3-methylhexan-3-ylamino)ethoxy]ethoxy]hexan-2-one?
The InChIKey is OFGUPFUXMWMCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO3/c1-7-11-19(5,9-3)18(22)17-24-16-15-23-14-13-21-20(6,10-4)12-8-2/h21H,7-17H2,1-6H3.
What are the key properties of 3-ethyl-3-methyl-1-[2-[2-(3-methylhexan-3-ylamino)ethoxy]ethoxy]hexan-2-one?
3-ethyl-3-methyl-1-[2-[2-(3-methylhexan-3-ylamino)ethoxy]ethoxy]hexan-2-one has a molecular weight of 343.55 g/mol, XLogP of 4.36, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methyl-1-[2-[2-(3-methylhexan-3-ylamino)ethoxy]ethoxy]hexan-2-one is sourced from PubChem (CID 91440027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).