1-[2-[2-[methyl-[2-[2-(3-oxooctoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]octan-3-one

C25H49NO6 — CID 163930166

IUPAC1-[2-[2-[methyl-[2-[2-(3-oxooctoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]octan-3-one
SMILESCCCCCC(=O)CCOCCOCCN(C)CCOCCOCCC(=O)CCCCC
InChIInChI=1S/C25H49NO6/c1-4-6-8-10-24(27)12-16-29-20-22-31-18-14-26(3)15-19-32-23-21-30-17-13-25(28)11-9-7-5-2/h4-23H2,1-3H3
InChIKeyYTEOHUKDBCGLQO-UHFFFAOYSA-N
MW459.67 g/mol
LogP4.06
Rot. Bonds26

About 1-[2-[2-[methyl-[2-[2-(3-oxooctoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]octan-3-one

1-[2-[2-[methyl-[2-[2-(3-oxooctoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]octan-3-one (PubChem CID 163930166) has the molecular formula C25H49NO6 and a molecular weight of 459.67 g/mol. Its IUPAC name is 1-[2-[2-[methyl-[2-[2-(3-oxooctoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]octan-3-one.

Molecular Properties

Compound Name1-[2-[2-[methyl-[2-[2-(3-oxooctoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]octan-3-one
PubChem CID163930166
Molecular FormulaC25H49NO6
Molecular Weight459.67 g/mol
Exact Mass459.36
IUPAC Name1-[2-[2-[methyl-[2-[2-(3-oxooctoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]octan-3-one
SMILESCCCCCC(=O)CCOCCOCCN(C)CCOCCOCCC(=O)CCCCC
InChIInChI=1S/C25H49NO6/c1-4-6-8-10-24(27)12-16-29-20-22-31-18-14-26(3)15-19-32-23-21-30-17-13-25(28)11-9-7-5-2/h4-23H2,1-3H3
InChIKeyYTEOHUKDBCGLQO-UHFFFAOYSA-N
XLogP4.06
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.67
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[methyl(3-oxooctadecyl)amino]octadecan-3-one
CID 141082877
1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]octan-3-one
CID 171850546
1-(2-methoxyethoxy)heptan-3-one
CID 102927335
1-(2,2,2-trifluoroethoxy)nonan-3-one
CID 103146875
2-[2-[methyl-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]amino]ethoxy]ethyl (E)-undec-5-enoate
CID 89272529
1-propoxyhenicosan-4-one
CID 157232243
N,N'-dimethyl-N-pentyl-N'-[2-(2-propoxyethoxy)ethyl]ethane-1,2-diamine
CID 167513119
3-[2-[2-(2-carboxyethoxy)ethyl-methylamino]ethoxy]propanoic acid
CID 170368150
8-[methyl(5-oxooctyl)amino]octan-4-one
CID 159906719
1-(3-hydroxypropoxy)pentadecan-5-one
CID 158545572
1-(dimethylamino)nonan-3-one
CID 115345762
1-methoxytridecan-3-one
CID 62620260

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[methyl-[2-[2-(3-oxooctoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]octan-3-one?
The IUPAC name of 1-[2-[2-[methyl-[2-[2-(3-oxooctoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]octan-3-one (CID 163930166) is 1-[2-[2-[methyl-[2-[2-(3-oxooctoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]octan-3-one.
What is the SMILES notation for 1-[2-[2-[methyl-[2-[2-(3-oxooctoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]octan-3-one?
The canonical SMILES for 1-[2-[2-[methyl-[2-[2-(3-oxooctoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]octan-3-one is CCCCCC(=O)CCOCCOCCN(C)CCOCCOCCC(=O)CCCCC.
What is the InChIKey of 1-[2-[2-[methyl-[2-[2-(3-oxooctoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]octan-3-one?
The InChIKey is YTEOHUKDBCGLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO6/c1-4-6-8-10-24(27)12-16-29-20-22-31-18-14-26(3)15-19-32-23-21-30-17-13-25(28)11-9-7-5-2/h4-23H2,1-3H3.
What are the key properties of 1-[2-[2-[methyl-[2-[2-(3-oxooctoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]octan-3-one?
1-[2-[2-[methyl-[2-[2-(3-oxooctoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]octan-3-one has a molecular weight of 459.67 g/mol, XLogP of 4.06, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[methyl-[2-[2-(3-oxooctoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]octan-3-one is sourced from PubChem (CID 163930166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).