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

C24H47NO3 — CID 91713762

IUPACethyl 4-[di(nonyl)amino]-4-oxobutanoate
SMILESCCCCCCCCCN(CCCCCCCCC)C(=O)CCC(=O)OCC
InChIInChI=1S/C24H47NO3/c1-4-7-9-11-13-15-17-21-25(22-18-16-14-12-10-8-5-2)23(26)19-20-24(27)28-6-3/h4-22H2,1-3H3
InChIKeyQZJLAKCWPUYGBZ-UHFFFAOYSA-N
MW397.64 g/mol
LogP6.66
Rot. Bonds20

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

ethyl 4-[di(nonyl)amino]-4-oxobutanoate (PubChem CID 91713762) has the molecular formula C24H47NO3 and a molecular weight of 397.64 g/mol. Its IUPAC name is ethyl 4-[di(nonyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[di(nonyl)amino]-4-oxobutanoate
PubChem CID91713762
Molecular FormulaC24H47NO3
Molecular Weight397.64 g/mol
Exact Mass397.36
IUPAC Nameethyl 4-[di(nonyl)amino]-4-oxobutanoate
SMILESCCCCCCCCCN(CCCCCCCCC)C(=O)CCC(=O)OCC
InChIInChI=1S/C24H47NO3/c1-4-7-9-11-13-15-17-21-25(22-18-16-14-12-10-8-5-2)23(26)19-20-24(27)28-6-3/h4-22H2,1-3H3
InChIKeyQZJLAKCWPUYGBZ-UHFFFAOYSA-N
XLogP6.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.64
LogP ≤ 56.66
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 N,N-diethylsuccinamate
CID 79913
Ethyl 4-(dipropylamino)-4-oxobutanoate
CID 82404
Ethyl 4-(diethylamino)-4-oxobutanoate
CID 347845
Butanoic acid, 4-(dioctadecylamino)-4-oxo-
CID 10168030
Butanoic acid, 4-(hexadecylamino)-4-oxo-, methyl ester
CID 3322722
4-(Didodecylamino)-4-oxobutanoic acid
CID 19855169
4-(Dihexadecylamino)-4-oxobutanoic acid
CID 71374388
4-ethoxy-N,N-dihexylbutanamide
CID 91387324
Methyl 4-oxo-4-(tetradecylamino)butanoate
CID 71386644
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate
CID 101458787
prop-2-ynyl 3-(N-dodecylcarbamoyl)propanoate
CID 3465403
Succinic acid, monoamide, N,N-dioctyl-, isobutyl ester
CID 91693379

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[di(nonyl)amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[di(nonyl)amino]-4-oxobutanoate (CID 91713762) is ethyl 4-[di(nonyl)amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[di(nonyl)amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[di(nonyl)amino]-4-oxobutanoate is CCCCCCCCCN(CCCCCCCCC)C(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-[di(nonyl)amino]-4-oxobutanoate?
The InChIKey is QZJLAKCWPUYGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO3/c1-4-7-9-11-13-15-17-21-25(22-18-16-14-12-10-8-5-2)23(26)19-20-24(27)28-6-3/h4-22H2,1-3H3.
What are the key properties of ethyl 4-[di(nonyl)amino]-4-oxobutanoate?
ethyl 4-[di(nonyl)amino]-4-oxobutanoate has a molecular weight of 397.64 g/mol, XLogP of 6.66, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[di(nonyl)amino]-4-oxobutanoate is sourced from PubChem (CID 91713762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).