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

C33H65NO3 — CID 91717774

IUPACundecyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
SMILESCCCCCCCCCCCOC(=O)CCCCC(=O)N(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C33H65NO3/c1-6-11-14-15-16-17-18-19-22-27-37-33(36)26-21-20-25-32(35)34(28-30(9-4)23-12-7-2)29-31(10-5)24-13-8-3/h30-31H,6-29H2,1-5H3
InChIKeyCAVFEIUMPCVYPA-UHFFFAOYSA-N
MW523.89 g/mol
LogP9.88
Rot. Bonds27

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

undecyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate (PubChem CID 91717774) has the molecular formula C33H65NO3 and a molecular weight of 523.89 g/mol. Its IUPAC name is undecyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate.

Molecular Properties

Compound Nameundecyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
PubChem CID91717774
Molecular FormulaC33H65NO3
Molecular Weight523.89 g/mol
Exact Mass523.50
IUPAC Nameundecyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
SMILESCCCCCCCCCCCOC(=O)CCCCC(=O)N(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C33H65NO3/c1-6-11-14-15-16-17-18-19-22-27-37-33(36)26-21-20-25-32(35)34(28-30(9-4)23-12-7-2)29-31(10-5)24-13-8-3/h30-31H,6-29H2,1-5H3
InChIKeyCAVFEIUMPCVYPA-UHFFFAOYSA-N
XLogP9.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.89
LogP ≤ 59.88
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 undecyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
The IUPAC name of undecyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate (CID 91717774) is undecyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate.
What is the SMILES notation for undecyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
The canonical SMILES for undecyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate is CCCCCCCCCCCOC(=O)CCCCC(=O)N(CC(CC)CCCC)CC(CC)CCCC.
What is the InChIKey of undecyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
The InChIKey is CAVFEIUMPCVYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65NO3/c1-6-11-14-15-16-17-18-19-22-27-37-33(36)26-21-20-25-32(35)34(28-30(9-4)23-12-7-2)29-31(10-5)24-13-8-3/h30-31H,6-29H2,1-5H3.
What are the key properties of undecyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
undecyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate has a molecular weight of 523.89 g/mol, XLogP of 9.88, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate is sourced from PubChem (CID 91717774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).