3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one;molecular hydrogen

C12H27NO3 — CID 171106543

IUPAC3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one;molecular hydrogen
SMILESCC(C)NCCOCCOCC(=O)C(C)C.[H][H]
InChIInChI=1S/C12H25NO3.H2/c1-10(2)12(14)9-16-8-7-15-6-5-13-11(3)4;/h10-11,13H,5-9H2,1-4H3;1H
InChIKeyFWSGRNUXSWXLHR-UHFFFAOYSA-N
MW233.35 g/mol
LogP1.49
Rot. Bonds10

About 3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one;molecular hydrogen

3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one;molecular hydrogen (PubChem CID 171106543) has the molecular formula C12H27NO3 and a molecular weight of 233.35 g/mol. Its IUPAC name is 3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one;molecular hydrogen.

Molecular Properties

Compound Name3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one;molecular hydrogen
PubChem CID171106543
Molecular FormulaC12H27NO3
Molecular Weight233.35 g/mol
Exact Mass233.20
IUPAC Name3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one;molecular hydrogen
SMILESCC(C)NCCOCCOCC(=O)C(C)C.[H][H]
InChIInChI=1S/C12H25NO3.H2/c1-10(2)12(14)9-16-8-7-15-6-5-13-11(3)4;/h10-11,13H,5-9H2,1-4H3;1H
InChIKeyFWSGRNUXSWXLHR-UHFFFAOYSA-N
XLogP1.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one
CID 163495040
3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]pentan-2-one;molecular hydrogen
CID 142523138
3-methyl-1-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]pentan-2-one;molecular hydrogen
CID 167520128
molecular hydrogen;1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propan-2-one
CID 177155890
4-methyl-1-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]pentan-3-one
CID 135299160
molecular hydrogen;1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one
CID 176981069
1-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]propan-2-one
CID 138727906
3-methyl-1-[(Z)-4-[2-(propan-2-ylamino)ethoxy]but-2-enoxy]butan-2-one
CID 126654801
3-ethylsulfanyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one
CID 146521568
2-methyl-8-[2-[2-[2-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octan-3-one
CID 165106129
2-methyl-N-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 138727258
2-methyl-N-[2-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 138727326

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one;molecular hydrogen?
The IUPAC name of 3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one;molecular hydrogen (CID 171106543) is 3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one;molecular hydrogen.
What is the SMILES notation for 3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one;molecular hydrogen?
The canonical SMILES for 3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one;molecular hydrogen is CC(C)NCCOCCOCC(=O)C(C)C.[H][H].
What is the InChIKey of 3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one;molecular hydrogen?
The InChIKey is FWSGRNUXSWXLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3.H2/c1-10(2)12(14)9-16-8-7-15-6-5-13-11(3)4;/h10-11,13H,5-9H2,1-4H3;1H.
What are the key properties of 3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one;molecular hydrogen?
3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one;molecular hydrogen has a molecular weight of 233.35 g/mol, XLogP of 1.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one;molecular hydrogen is sourced from PubChem (CID 171106543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).