decyl 2-butyl-1-decyl-5-oxopyrrolidine-3-carboxylate

C29H55NO3 — CID 54764640

IUPACdecyl 2-butyl-1-decyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCCCCOC(=O)C1CC(=O)N(CCCCCCCCCC)C1CCCC
InChIInChI=1S/C29H55NO3/c1-4-7-10-12-14-16-18-20-23-30-27(22-9-6-3)26(25-28(30)31)29(32)33-24-21-19-17-15-13-11-8-5-2/h26-27H,4-25H2,1-3H3
InChIKeyFMCHGIJGAKOUFW-UHFFFAOYSA-N
MW465.76 g/mol
LogP8.22
Rot. Bonds22

About decyl 2-butyl-1-decyl-5-oxopyrrolidine-3-carboxylate

decyl 2-butyl-1-decyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 54764640) has the molecular formula C29H55NO3 and a molecular weight of 465.76 g/mol. Its IUPAC name is decyl 2-butyl-1-decyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namedecyl 2-butyl-1-decyl-5-oxopyrrolidine-3-carboxylate
PubChem CID54764640
Molecular FormulaC29H55NO3
Molecular Weight465.76 g/mol
Exact Mass465.42
IUPAC Namedecyl 2-butyl-1-decyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCCCCOC(=O)C1CC(=O)N(CCCCCCCCCC)C1CCCC
InChIInChI=1S/C29H55NO3/c1-4-7-10-12-14-16-18-20-23-30-27(22-9-6-3)26(25-28(30)31)29(32)33-24-21-19-17-15-13-11-8-5-2/h26-27H,4-25H2,1-3H3
InChIKeyFMCHGIJGAKOUFW-UHFFFAOYSA-N
XLogP8.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.76
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze decyl 2-butyl-1-decyl-5-oxopyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-pyrrolidin-1-ylethyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-hexadecyl-5-oxopyrrolidine-3-carboxylate
CID 171432320
(2R,3S)-1-dodecyl-5-oxo-2-undecylpyrrolidine-3-carboxylic acid
CID 171432322
2-piperidin-1-ylethyl (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylate
CID 171432286
(2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylic acid
CID 171432317
octyl 1-octyl-5-oxopyrrolidine-3-carboxylate
CID 59359662
diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 86223918
4-O-[15-(4-dodecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypentadecyl] 3-O-dodecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310748
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
4-O-[8-(4-undecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyoctyl] 3-O-undecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310677
4-O-[4-(4-nonoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl] 3-O-nonyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310635
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373

Frequently Asked Questions

What is the IUPAC name of decyl 2-butyl-1-decyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of decyl 2-butyl-1-decyl-5-oxopyrrolidine-3-carboxylate (CID 54764640) is decyl 2-butyl-1-decyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for decyl 2-butyl-1-decyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for decyl 2-butyl-1-decyl-5-oxopyrrolidine-3-carboxylate is CCCCCCCCCCOC(=O)C1CC(=O)N(CCCCCCCCCC)C1CCCC.
What is the InChIKey of decyl 2-butyl-1-decyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is FMCHGIJGAKOUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55NO3/c1-4-7-10-12-14-16-18-20-23-30-27(22-9-6-3)26(25-28(30)31)29(32)33-24-21-19-17-15-13-11-8-5-2/h26-27H,4-25H2,1-3H3.
What are the key properties of decyl 2-butyl-1-decyl-5-oxopyrrolidine-3-carboxylate?
decyl 2-butyl-1-decyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 465.76 g/mol, XLogP of 8.22, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-butyl-1-decyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 54764640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).