4-[[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecylamino]methyl]heptane-2,6-dione

C25H49NO6 — CID 89105130

IUPAC4-[[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecylamino]methyl]heptane-2,6-dione
SMILESCC(=O)CC(CNCCCCCCCCCCCOCCOCCOCCO)CC(C)=O
InChIInChI=1S/C25H49NO6/c1-23(28)20-25(21-24(2)29)22-26-12-10-8-6-4-3-5-7-9-11-14-30-16-18-32-19-17-31-15-13-27/h25-27H,3-22H2,1-2H3
InChIKeyLKWICEZEDVEKJU-UHFFFAOYSA-N
MW459.67 g/mol
LogP3.70
Rot. Bonds26

About 4-[[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecylamino]methyl]heptane-2,6-dione

4-[[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecylamino]methyl]heptane-2,6-dione (PubChem CID 89105130) has the molecular formula C25H49NO6 and a molecular weight of 459.67 g/mol. Its IUPAC name is 4-[[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecylamino]methyl]heptane-2,6-dione.

Molecular Properties

Compound Name4-[[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecylamino]methyl]heptane-2,6-dione
PubChem CID89105130
Molecular FormulaC25H49NO6
Molecular Weight459.67 g/mol
Exact Mass459.36
IUPAC Name4-[[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecylamino]methyl]heptane-2,6-dione
SMILESCC(=O)CC(CNCCCCCCCCCCCOCCOCCOCCO)CC(C)=O
InChIInChI=1S/C25H49NO6/c1-23(28)20-25(21-24(2)29)22-26-12-10-8-6-4-3-5-7-9-11-14-30-16-18-32-19-17-31-15-13-27/h25-27H,3-22H2,1-2H3
InChIKeyLKWICEZEDVEKJU-UHFFFAOYSA-N
XLogP3.70
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.67
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(hexadecylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 101188232
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CID 87403032
8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]octan-1-ol
CID 134883516
12-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecan-1-ol
CID 134883585

Frequently Asked Questions

What is the IUPAC name of 4-[[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecylamino]methyl]heptane-2,6-dione?
The IUPAC name of 4-[[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecylamino]methyl]heptane-2,6-dione (CID 89105130) is 4-[[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecylamino]methyl]heptane-2,6-dione.
What is the SMILES notation for 4-[[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecylamino]methyl]heptane-2,6-dione?
The canonical SMILES for 4-[[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecylamino]methyl]heptane-2,6-dione is CC(=O)CC(CNCCCCCCCCCCCOCCOCCOCCO)CC(C)=O.
What is the InChIKey of 4-[[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecylamino]methyl]heptane-2,6-dione?
The InChIKey is LKWICEZEDVEKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO6/c1-23(28)20-25(21-24(2)29)22-26-12-10-8-6-4-3-5-7-9-11-14-30-16-18-32-19-17-31-15-13-27/h25-27H,3-22H2,1-2H3.
What are the key properties of 4-[[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecylamino]methyl]heptane-2,6-dione?
4-[[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecylamino]methyl]heptane-2,6-dione has a molecular weight of 459.67 g/mol, XLogP of 3.70, 26 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecylamino]methyl]heptane-2,6-dione is sourced from PubChem (CID 89105130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).