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

C30H59NO3 — CID 91717859

IUPACoctyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
SMILESCCCCCCCCOC(=O)CCCCC(=O)N(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C30H59NO3/c1-6-11-14-15-16-19-24-34-30(33)23-18-17-22-29(32)31(25-27(9-4)20-12-7-2)26-28(10-5)21-13-8-3/h27-28H,6-26H2,1-5H3
InChIKeyREJJYWXKRCGMKD-UHFFFAOYSA-N
MW481.81 g/mol
LogP8.71
Rot. Bonds24

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

octyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate (PubChem CID 91717859) has the molecular formula C30H59NO3 and a molecular weight of 481.81 g/mol. Its IUPAC name is octyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate.

Molecular Properties

Compound Nameoctyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
PubChem CID91717859
Molecular FormulaC30H59NO3
Molecular Weight481.81 g/mol
Exact Mass481.45
IUPAC Nameoctyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
SMILESCCCCCCCCOC(=O)CCCCC(=O)N(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C30H59NO3/c1-6-11-14-15-16-19-24-34-30(33)23-18-17-22-29(32)31(25-27(9-4)20-12-7-2)26-28(10-5)21-13-8-3/h27-28H,6-26H2,1-5H3
InChIKeyREJJYWXKRCGMKD-UHFFFAOYSA-N
XLogP8.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.81
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze octyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of octyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
The IUPAC name of octyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate (CID 91717859) is octyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate.
What is the SMILES notation for octyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
The canonical SMILES for octyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate is CCCCCCCCOC(=O)CCCCC(=O)N(CC(CC)CCCC)CC(CC)CCCC.
What is the InChIKey of octyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
The InChIKey is REJJYWXKRCGMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59NO3/c1-6-11-14-15-16-19-24-34-30(33)23-18-17-22-29(32)31(25-27(9-4)20-12-7-2)26-28(10-5)21-13-8-3/h27-28H,6-26H2,1-5H3.
What are the key properties of octyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
octyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate has a molecular weight of 481.81 g/mol, XLogP of 8.71, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate is sourced from PubChem (CID 91717859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).