octyl 1,4-dibutyl-5-oxopyrrolidine-3-carboxylate

C21H39NO3 — CID 54761513

IUPACoctyl 1,4-dibutyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCCOC(=O)C1CN(CCCC)C(=O)C1CCCC
InChIInChI=1S/C21H39NO3/c1-4-7-10-11-12-13-16-25-21(24)19-17-22(15-9-6-3)20(23)18(19)14-8-5-2/h18-19H,4-17H2,1-3H3
InChIKeyBMOPOHDPSOILNH-UHFFFAOYSA-N
MW353.55 g/mol
LogP4.95
Rot. Bonds14

About octyl 1,4-dibutyl-5-oxopyrrolidine-3-carboxylate

octyl 1,4-dibutyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 54761513) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is octyl 1,4-dibutyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameoctyl 1,4-dibutyl-5-oxopyrrolidine-3-carboxylate
PubChem CID54761513
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Nameoctyl 1,4-dibutyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCCOC(=O)C1CN(CCCC)C(=O)C1CCCC
InChIInChI=1S/C21H39NO3/c1-4-7-10-11-12-13-16-25-21(24)19-17-22(15-9-6-3)20(23)18(19)14-8-5-2/h18-19H,4-17H2,1-3H3
InChIKeyBMOPOHDPSOILNH-UHFFFAOYSA-N
XLogP4.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.55
LogP ≤ 54.95
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

2-oxo-N,N-dipropyl-1-oxaspiro[4.5]decane-4-carboxamide
CID 2920370
Hexyldecyl myristoyl methylaminopropionate
CID 18427131
[4-[(3-Decyl-2-fluorotridecanoyl)oxymethyl]-1-[4-(dimethylamino)butanoyl]pyrrolidin-3-yl]methyl 3-decyl-2-fluorotridecanoate
CID 176245312
N,N-dibutyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 3931501
methyl (1S,2S,5S)-2-methyl-5-propan-2-yl-2-(pyrrolidine-1-carbonyl)cyclopentane-1-carboxylate
CID 14465395
2-Diisobutylcarbamoyl-cyclohexanecarboxylic acid, decyl ester
CID 593125
Succinic acid, monoamide, N,N-di(2-ethylhexyl)-, octyl ester
CID 91702509
Succinic acid, monoamide, N,N-di(2-ethylhexyl)-, nonyl ester
CID 91702513
Succinic acid, monoamide, N,N-di(2-ethylhexyl)-, decyl ester
CID 91717738
Succinic acid, monoamide, N,N-di(2-ethylhexyl)-, undecyl ester
CID 91717739
2-Octyldodecyl 3-[methyl(tetradecanoyl)amino]propanoate
CID 18427127
Methyl 2-ethyl-6-methyl-4-(2-oxopyrrolidin-1-yl)octanoate
CID 54491033

Frequently Asked Questions

What is the IUPAC name of octyl 1,4-dibutyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of octyl 1,4-dibutyl-5-oxopyrrolidine-3-carboxylate (CID 54761513) is octyl 1,4-dibutyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for octyl 1,4-dibutyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for octyl 1,4-dibutyl-5-oxopyrrolidine-3-carboxylate is CCCCCCCCOC(=O)C1CN(CCCC)C(=O)C1CCCC.
What is the InChIKey of octyl 1,4-dibutyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BMOPOHDPSOILNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO3/c1-4-7-10-11-12-13-16-25-21(24)19-17-22(15-9-6-3)20(23)18(19)14-8-5-2/h18-19H,4-17H2,1-3H3.
What are the key properties of octyl 1,4-dibutyl-5-oxopyrrolidine-3-carboxylate?
octyl 1,4-dibutyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 353.55 g/mol, XLogP of 4.95, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 1,4-dibutyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 54761513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).