4-butyl-4-methyl-1-[2-[2-(2-methylpentan-2-ylamino)ethoxy]ethoxy]nonan-3-one

C24H49NO3 — CID 139546444

IUPAC4-butyl-4-methyl-1-[2-[2-(2-methylpentan-2-ylamino)ethoxy]ethoxy]nonan-3-one
SMILESCCCCCC(C)(CCCC)C(=O)CCOCCOCCNC(C)(C)CCC
InChIInChI=1S/C24H49NO3/c1-7-10-12-16-24(6,15-11-8-2)22(26)13-18-27-20-21-28-19-17-25-23(4,5)14-9-3/h25H,7-21H2,1-6H3
InChIKeyQJDHCIXEUKIOQK-UHFFFAOYSA-N
MW399.66 g/mol
LogP5.92
Rot. Bonds20

About 4-butyl-4-methyl-1-[2-[2-(2-methylpentan-2-ylamino)ethoxy]ethoxy]nonan-3-one

4-butyl-4-methyl-1-[2-[2-(2-methylpentan-2-ylamino)ethoxy]ethoxy]nonan-3-one (PubChem CID 139546444) has the molecular formula C24H49NO3 and a molecular weight of 399.66 g/mol. Its IUPAC name is 4-butyl-4-methyl-1-[2-[2-(2-methylpentan-2-ylamino)ethoxy]ethoxy]nonan-3-one.

Molecular Properties

Compound Name4-butyl-4-methyl-1-[2-[2-(2-methylpentan-2-ylamino)ethoxy]ethoxy]nonan-3-one
PubChem CID139546444
Molecular FormulaC24H49NO3
Molecular Weight399.66 g/mol
Exact Mass399.37
IUPAC Name4-butyl-4-methyl-1-[2-[2-(2-methylpentan-2-ylamino)ethoxy]ethoxy]nonan-3-one
SMILESCCCCCC(C)(CCCC)C(=O)CCOCCOCCNC(C)(C)CCC
InChIInChI=1S/C24H49NO3/c1-7-10-12-16-24(6,15-11-8-2)22(26)13-18-27-20-21-28-19-17-25-23(4,5)14-9-3/h25H,7-21H2,1-6H3
InChIKeyQJDHCIXEUKIOQK-UHFFFAOYSA-N
XLogP5.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.66
LogP ≤ 55.92
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-[2-[2-(2-methylpentadecan-2-ylamino)ethoxy]ethoxy]ethoxy]ethanol
CID 138401408
7-butyl-7-methyl-1-(6-methyltridecan-6-ylamino)undecan-6-one
CID 139454044
11,15-didecyl-11,15-dimethylpentacosane-12,14-dione
CID 151089135
1-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one
CID 59078266
1-(2-butoxyethoxy)-4,4-dimethylpentan-3-one
CID 88916536
4-hexyl-1-hydroxy-4-methyldecan-3-one
CID 130315803
methyl 4-(2-methylpentan-2-ylamino)butanoate
CID 115630932
2-(2-methyltridecan-2-ylamino)ethyl 2-methylprop-2-enoate
CID 89314536
4,4-dimethyl-1-[2-[2-(propylamino)ethoxy]ethoxy]pentan-3-one
CID 160706434
1-[2-[2-(2-methylbutan-2-ylamino)ethoxy]ethoxy]pentan-2-one
CID 166946062
2-(2-methylheptadecan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrochloride
CID 89314479
3-butyl-1-methoxy-3-methyldecan-2-one
CID 170249866

Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-methyl-1-[2-[2-(2-methylpentan-2-ylamino)ethoxy]ethoxy]nonan-3-one?
The IUPAC name of 4-butyl-4-methyl-1-[2-[2-(2-methylpentan-2-ylamino)ethoxy]ethoxy]nonan-3-one (CID 139546444) is 4-butyl-4-methyl-1-[2-[2-(2-methylpentan-2-ylamino)ethoxy]ethoxy]nonan-3-one.
What is the SMILES notation for 4-butyl-4-methyl-1-[2-[2-(2-methylpentan-2-ylamino)ethoxy]ethoxy]nonan-3-one?
The canonical SMILES for 4-butyl-4-methyl-1-[2-[2-(2-methylpentan-2-ylamino)ethoxy]ethoxy]nonan-3-one is CCCCCC(C)(CCCC)C(=O)CCOCCOCCNC(C)(C)CCC.
What is the InChIKey of 4-butyl-4-methyl-1-[2-[2-(2-methylpentan-2-ylamino)ethoxy]ethoxy]nonan-3-one?
The InChIKey is QJDHCIXEUKIOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49NO3/c1-7-10-12-16-24(6,15-11-8-2)22(26)13-18-27-20-21-28-19-17-25-23(4,5)14-9-3/h25H,7-21H2,1-6H3.
What are the key properties of 4-butyl-4-methyl-1-[2-[2-(2-methylpentan-2-ylamino)ethoxy]ethoxy]nonan-3-one?
4-butyl-4-methyl-1-[2-[2-(2-methylpentan-2-ylamino)ethoxy]ethoxy]nonan-3-one has a molecular weight of 399.66 g/mol, XLogP of 5.92, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4-methyl-1-[2-[2-(2-methylpentan-2-ylamino)ethoxy]ethoxy]nonan-3-one is sourced from PubChem (CID 139546444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).