nonyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate

C29H57NO3 — CID 91702513

IUPACnonyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate
SMILESCCCCCCCCCOC(=O)CCC(=O)N(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C29H57NO3/c1-6-11-14-15-16-17-18-23-33-29(32)22-21-28(31)30(24-26(9-4)19-12-7-2)25-27(10-5)20-13-8-3/h26-27H,6-25H2,1-5H3
InChIKeyQQGDOROQPHAVBW-UHFFFAOYSA-N
MW467.78 g/mol
LogP8.32
Rot. Bonds23

About nonyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate

nonyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate (PubChem CID 91702513) has the molecular formula C29H57NO3 and a molecular weight of 467.78 g/mol. Its IUPAC name is nonyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namenonyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate
PubChem CID91702513
Molecular FormulaC29H57NO3
Molecular Weight467.78 g/mol
Exact Mass467.43
IUPAC Namenonyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate
SMILESCCCCCCCCCOC(=O)CCC(=O)N(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C29H57NO3/c1-6-11-14-15-16-17-18-23-33-29(32)22-21-28(31)30(24-26(9-4)19-12-7-2)25-27(10-5)20-13-8-3/h26-27H,6-25H2,1-5H3
InChIKeyQQGDOROQPHAVBW-UHFFFAOYSA-N
XLogP8.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.78
LogP ≤ 58.32
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 nonyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate?
The IUPAC name of nonyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate (CID 91702513) is nonyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate.
What is the SMILES notation for nonyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate?
The canonical SMILES for nonyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate is CCCCCCCCCOC(=O)CCC(=O)N(CC(CC)CCCC)CC(CC)CCCC.
What is the InChIKey of nonyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate?
The InChIKey is QQGDOROQPHAVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57NO3/c1-6-11-14-15-16-17-18-23-33-29(32)22-21-28(31)30(24-26(9-4)19-12-7-2)25-27(10-5)20-13-8-3/h26-27H,6-25H2,1-5H3.
What are the key properties of nonyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate?
nonyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate has a molecular weight of 467.78 g/mol, XLogP of 8.32, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate is sourced from PubChem (CID 91702513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).