2-methylpropyl 4-[di(nonyl)amino]-4-oxobutanoate

C26H51NO3 — CID 91701706

IUPAC2-methylpropyl 4-[di(nonyl)amino]-4-oxobutanoate
SMILESCCCCCCCCCN(CCCCCCCCC)C(=O)CCC(=O)OCC(C)C
InChIInChI=1S/C26H51NO3/c1-5-7-9-11-13-15-17-21-27(22-18-16-14-12-10-8-6-2)25(28)19-20-26(29)30-23-24(3)4/h24H,5-23H2,1-4H3
InChIKeyNJLHVWOEKDZUNE-UHFFFAOYSA-N
MW425.70 g/mol
LogP7.30
Rot. Bonds21

About 2-methylpropyl 4-[di(nonyl)amino]-4-oxobutanoate

2-methylpropyl 4-[di(nonyl)amino]-4-oxobutanoate (PubChem CID 91701706) has the molecular formula C26H51NO3 and a molecular weight of 425.70 g/mol. Its IUPAC name is 2-methylpropyl 4-[di(nonyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-methylpropyl 4-[di(nonyl)amino]-4-oxobutanoate
PubChem CID91701706
Molecular FormulaC26H51NO3
Molecular Weight425.70 g/mol
Exact Mass425.39
IUPAC Name2-methylpropyl 4-[di(nonyl)amino]-4-oxobutanoate
SMILESCCCCCCCCCN(CCCCCCCCC)C(=O)CCC(=O)OCC(C)C
InChIInChI=1S/C26H51NO3/c1-5-7-9-11-13-15-17-21-27(22-18-16-14-12-10-8-6-2)25(28)19-20-26(29)30-23-24(3)4/h24H,5-23H2,1-4H3
InChIKeyNJLHVWOEKDZUNE-UHFFFAOYSA-N
XLogP7.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.70
LogP ≤ 57.30
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 4-[di(nonyl)amino]-4-oxobutanoate?
The IUPAC name of 2-methylpropyl 4-[di(nonyl)amino]-4-oxobutanoate (CID 91701706) is 2-methylpropyl 4-[di(nonyl)amino]-4-oxobutanoate.
What is the SMILES notation for 2-methylpropyl 4-[di(nonyl)amino]-4-oxobutanoate?
The canonical SMILES for 2-methylpropyl 4-[di(nonyl)amino]-4-oxobutanoate is CCCCCCCCCN(CCCCCCCCC)C(=O)CCC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 4-[di(nonyl)amino]-4-oxobutanoate?
The InChIKey is NJLHVWOEKDZUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO3/c1-5-7-9-11-13-15-17-21-27(22-18-16-14-12-10-8-6-2)25(28)19-20-26(29)30-23-24(3)4/h24H,5-23H2,1-4H3.
What are the key properties of 2-methylpropyl 4-[di(nonyl)amino]-4-oxobutanoate?
2-methylpropyl 4-[di(nonyl)amino]-4-oxobutanoate has a molecular weight of 425.70 g/mol, XLogP of 7.30, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[di(nonyl)amino]-4-oxobutanoate is sourced from PubChem (CID 91701706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).