octyl 4-(N-ethylanilino)-4-oxobutanoate

C20H31NO3 — CID 91710998

IUPACoctyl 4-(N-ethylanilino)-4-oxobutanoate
SMILESCCCCCCCCOC(=O)CCC(=O)N(CC)c1ccccc1
InChIInChI=1S/C20H31NO3/c1-3-5-6-7-8-12-17-24-20(23)16-15-19(22)21(4-2)18-13-10-9-11-14-18/h9-11,13-14H,3-8,12,15-17H2,1-2H3
InChIKeyLZAWDUUSYJDRQM-UHFFFAOYSA-N
MW333.47 g/mol
LogP4.72
Rot. Bonds12

About octyl 4-(N-ethylanilino)-4-oxobutanoate

octyl 4-(N-ethylanilino)-4-oxobutanoate (PubChem CID 91710998) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is octyl 4-(N-ethylanilino)-4-oxobutanoate.

Molecular Properties

Compound Nameoctyl 4-(N-ethylanilino)-4-oxobutanoate
PubChem CID91710998
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Nameoctyl 4-(N-ethylanilino)-4-oxobutanoate
SMILESCCCCCCCCOC(=O)CCC(=O)N(CC)c1ccccc1
InChIInChI=1S/C20H31NO3/c1-3-5-6-7-8-12-17-24-20(23)16-15-19(22)21(4-2)18-13-10-9-11-14-18/h9-11,13-14H,3-8,12,15-17H2,1-2H3
InChIKeyLZAWDUUSYJDRQM-UHFFFAOYSA-N
XLogP4.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.72
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

heptyl 6-(N-ethylanilino)-6-oxohexanoate
CID 91711017
tetradecyl 4-(N-methylanilino)-4-oxobutanoate
CID 91704094
pentyl 5-(N-butylanilino)-5-oxopentanoate
CID 91707169
N-ethyl-N-phenyloctadecanamide
CID 151424183
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
hexyl N-[(N-hexoxycarbonylanilino)methyl]-N-phenylcarbamate
CID 91468455
4-O-benzyl 1-O-octyl butanedioate
CID 528266
nonyl 2-[ethyl(phenyl)carbamoyl]benzoate
CID 91720156
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
bis(4-dodecoxy-4-oxobutanoate);bis(phenylmercury(1+))
CID 22413099

Frequently Asked Questions

What is the IUPAC name of octyl 4-(N-ethylanilino)-4-oxobutanoate?
The IUPAC name of octyl 4-(N-ethylanilino)-4-oxobutanoate (CID 91710998) is octyl 4-(N-ethylanilino)-4-oxobutanoate.
What is the SMILES notation for octyl 4-(N-ethylanilino)-4-oxobutanoate?
The canonical SMILES for octyl 4-(N-ethylanilino)-4-oxobutanoate is CCCCCCCCOC(=O)CCC(=O)N(CC)c1ccccc1.
What is the InChIKey of octyl 4-(N-ethylanilino)-4-oxobutanoate?
The InChIKey is LZAWDUUSYJDRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-3-5-6-7-8-12-17-24-20(23)16-15-19(22)21(4-2)18-13-10-9-11-14-18/h9-11,13-14H,3-8,12,15-17H2,1-2H3.
What are the key properties of octyl 4-(N-ethylanilino)-4-oxobutanoate?
octyl 4-(N-ethylanilino)-4-oxobutanoate has a molecular weight of 333.47 g/mol, XLogP of 4.72, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-(N-ethylanilino)-4-oxobutanoate is sourced from PubChem (CID 91710998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).