ethyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate

C24H47NO3 — CID 91717803

IUPACethyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)CCCCC(=O)OCC
InChIInChI=1S/C24H47NO3/c1-6-11-15-21(8-3)19-25(20-22(9-4)16-12-7-2)23(26)17-13-14-18-24(27)28-10-5/h21-22H,6-20H2,1-5H3
InChIKeyRJYYGJLZTKIQGD-UHFFFAOYSA-N
MW397.64 g/mol
LogP6.37
Rot. Bonds18

About ethyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate

ethyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate (PubChem CID 91717803) has the molecular formula C24H47NO3 and a molecular weight of 397.64 g/mol. Its IUPAC name is ethyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
PubChem CID91717803
Molecular FormulaC24H47NO3
Molecular Weight397.64 g/mol
Exact Mass397.36
IUPAC Nameethyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)CCCCC(=O)OCC
InChIInChI=1S/C24H47NO3/c1-6-11-15-21(8-3)19-25(20-22(9-4)16-12-7-2)23(26)17-13-14-18-24(27)28-10-5/h21-22H,6-20H2,1-5H3
InChIKeyRJYYGJLZTKIQGD-UHFFFAOYSA-N
XLogP6.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.64
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
The IUPAC name of ethyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate (CID 91717803) is ethyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate.
What is the SMILES notation for ethyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
The canonical SMILES for ethyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate is CCCCC(CC)CN(CC(CC)CCCC)C(=O)CCCCC(=O)OCC.
What is the InChIKey of ethyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
The InChIKey is RJYYGJLZTKIQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO3/c1-6-11-15-21(8-3)19-25(20-22(9-4)16-12-7-2)23(26)17-13-14-18-24(27)28-10-5/h21-22H,6-20H2,1-5H3.
What are the key properties of ethyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
ethyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate has a molecular weight of 397.64 g/mol, XLogP of 6.37, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate is sourced from PubChem (CID 91717803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).