propyl 4-(dioctylamino)-4-oxobutanoate

C23H45NO3 — CID 91702582

IUPACpropyl 4-(dioctylamino)-4-oxobutanoate
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CCC(=O)OCCC
InChIInChI=1S/C23H45NO3/c1-4-7-9-11-13-15-19-24(20-16-14-12-10-8-5-2)22(25)17-18-23(26)27-21-6-3/h4-21H2,1-3H3
InChIKeyJEBBIZFOLGMMST-UHFFFAOYSA-N
MW383.62 g/mol
LogP6.27
Rot. Bonds19

About propyl 4-(dioctylamino)-4-oxobutanoate

propyl 4-(dioctylamino)-4-oxobutanoate (PubChem CID 91702582) has the molecular formula C23H45NO3 and a molecular weight of 383.62 g/mol. Its IUPAC name is propyl 4-(dioctylamino)-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-(dioctylamino)-4-oxobutanoate
PubChem CID91702582
Molecular FormulaC23H45NO3
Molecular Weight383.62 g/mol
Exact Mass383.34
IUPAC Namepropyl 4-(dioctylamino)-4-oxobutanoate
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CCC(=O)OCCC
InChIInChI=1S/C23H45NO3/c1-4-7-9-11-13-15-19-24(20-16-14-12-10-8-5-2)22(25)17-18-23(26)27-21-6-3/h4-21H2,1-3H3
InChIKeyJEBBIZFOLGMMST-UHFFFAOYSA-N
XLogP6.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 56.27
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 propyl 4-(dioctylamino)-4-oxobutanoate?
The IUPAC name of propyl 4-(dioctylamino)-4-oxobutanoate (CID 91702582) is propyl 4-(dioctylamino)-4-oxobutanoate.
What is the SMILES notation for propyl 4-(dioctylamino)-4-oxobutanoate?
The canonical SMILES for propyl 4-(dioctylamino)-4-oxobutanoate is CCCCCCCCN(CCCCCCCC)C(=O)CCC(=O)OCCC.
What is the InChIKey of propyl 4-(dioctylamino)-4-oxobutanoate?
The InChIKey is JEBBIZFOLGMMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO3/c1-4-7-9-11-13-15-19-24(20-16-14-12-10-8-5-2)22(25)17-18-23(26)27-21-6-3/h4-21H2,1-3H3.
What are the key properties of propyl 4-(dioctylamino)-4-oxobutanoate?
propyl 4-(dioctylamino)-4-oxobutanoate has a molecular weight of 383.62 g/mol, XLogP of 6.27, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(dioctylamino)-4-oxobutanoate is sourced from PubChem (CID 91702582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).