propyl 4-[di(nonyl)amino]-4-oxobutanoate

C25H49NO3 — CID 91703014

IUPACpropyl 4-[di(nonyl)amino]-4-oxobutanoate
SMILESCCCCCCCCCN(CCCCCCCCC)C(=O)CCC(=O)OCCC
InChIInChI=1S/C25H49NO3/c1-4-7-9-11-13-15-17-21-26(22-18-16-14-12-10-8-5-2)24(27)19-20-25(28)29-23-6-3/h4-23H2,1-3H3
InChIKeyGCNYEJWUOGFUJX-UHFFFAOYSA-N
MW411.67 g/mol
LogP7.05
Rot. Bonds21

About propyl 4-[di(nonyl)amino]-4-oxobutanoate

propyl 4-[di(nonyl)amino]-4-oxobutanoate (PubChem CID 91703014) has the molecular formula C25H49NO3 and a molecular weight of 411.67 g/mol. Its IUPAC name is propyl 4-[di(nonyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-[di(nonyl)amino]-4-oxobutanoate
PubChem CID91703014
Molecular FormulaC25H49NO3
Molecular Weight411.67 g/mol
Exact Mass411.37
IUPAC Namepropyl 4-[di(nonyl)amino]-4-oxobutanoate
SMILESCCCCCCCCCN(CCCCCCCCC)C(=O)CCC(=O)OCCC
InChIInChI=1S/C25H49NO3/c1-4-7-9-11-13-15-17-21-26(22-18-16-14-12-10-8-5-2)24(27)19-20-25(28)29-23-6-3/h4-23H2,1-3H3
InChIKeyGCNYEJWUOGFUJX-UHFFFAOYSA-N
XLogP7.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 57.05
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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Related Compounds

propyl 6-(diheptylamino)-6-oxohexanoate
CID 91713245
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-(didecylamino)-4-oxobutanoate
CID 176758965
2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[di(tetradecyl)amino]-4-oxobutanoate
CID 176758962
4-methylpentyl 4-(diheptylamino)-4-oxobutanoate
CID 91737579
nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-ethylamino]octanoate
CID 170369434
4-oxo-4-[2-[2-[tetradecanoyl(tetradecyl)amino]ethoxy]ethoxy]butanoic acid
CID 170390222
dodecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate
CID 101425995
N,N-di(undecyl)butanamide
CID 533369
N,N-di(nonyl)butanamide
CID 533367
propyl docosanoate
CID 3015299
N,N-di(nonyl)octanamide
CID 533141
N,N-dioctyltetradecanamide
CID 169083302

Frequently Asked Questions

What is the IUPAC name of propyl 4-[di(nonyl)amino]-4-oxobutanoate?
The IUPAC name of propyl 4-[di(nonyl)amino]-4-oxobutanoate (CID 91703014) is propyl 4-[di(nonyl)amino]-4-oxobutanoate.
What is the SMILES notation for propyl 4-[di(nonyl)amino]-4-oxobutanoate?
The canonical SMILES for propyl 4-[di(nonyl)amino]-4-oxobutanoate is CCCCCCCCCN(CCCCCCCCC)C(=O)CCC(=O)OCCC.
What is the InChIKey of propyl 4-[di(nonyl)amino]-4-oxobutanoate?
The InChIKey is GCNYEJWUOGFUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO3/c1-4-7-9-11-13-15-17-21-26(22-18-16-14-12-10-8-5-2)24(27)19-20-25(28)29-23-6-3/h4-23H2,1-3H3.
What are the key properties of propyl 4-[di(nonyl)amino]-4-oxobutanoate?
propyl 4-[di(nonyl)amino]-4-oxobutanoate has a molecular weight of 411.67 g/mol, XLogP of 7.05, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[di(nonyl)amino]-4-oxobutanoate is sourced from PubChem (CID 91703014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).