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

C26H51NO3 — CID 91717770

IUPAC2-methylpropyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)CCCCC(=O)OCC(C)C
InChIInChI=1S/C26H51NO3/c1-7-11-15-23(9-3)19-27(20-24(10-4)16-12-8-2)25(28)17-13-14-18-26(29)30-21-22(5)6/h22-24H,7-21H2,1-6H3
InChIKeyHFRSOLVDUSNYHH-UHFFFAOYSA-N
MW425.70 g/mol
LogP7.01
Rot. Bonds19

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

2-methylpropyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate (PubChem CID 91717770) has the molecular formula C26H51NO3 and a molecular weight of 425.70 g/mol. Its IUPAC name is 2-methylpropyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate.

Molecular Properties

Compound Name2-methylpropyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
PubChem CID91717770
Molecular FormulaC26H51NO3
Molecular Weight425.70 g/mol
Exact Mass425.39
IUPAC Name2-methylpropyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)CCCCC(=O)OCC(C)C
InChIInChI=1S/C26H51NO3/c1-7-11-15-23(9-3)19-27(20-24(10-4)16-12-8-2)25(28)17-13-14-18-26(29)30-21-22(5)6/h22-24H,7-21H2,1-6H3
InChIKeyHFRSOLVDUSNYHH-UHFFFAOYSA-N
XLogP7.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.70
LogP ≤ 57.01
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 2-methylpropyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
The IUPAC name of 2-methylpropyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate (CID 91717770) is 2-methylpropyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate.
What is the SMILES notation for 2-methylpropyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
The canonical SMILES for 2-methylpropyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate is CCCCC(CC)CN(CC(CC)CCCC)C(=O)CCCCC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
The InChIKey is HFRSOLVDUSNYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO3/c1-7-11-15-23(9-3)19-27(20-24(10-4)16-12-8-2)25(28)17-13-14-18-26(29)30-21-22(5)6/h22-24H,7-21H2,1-6H3.
What are the key properties of 2-methylpropyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
2-methylpropyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate has a molecular weight of 425.70 g/mol, XLogP of 7.01, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate is sourced from PubChem (CID 91717770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).