1-[(E)-docos-13-enyl]-5-oxopyrrolidine-3-carboxylic acid

C27H49NO3 — CID 6366428

IUPAC1-[(E)-docos-13-enyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCCCCC/C=C/CCCCCCCCCCCCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C27H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-24-25(27(30)31)23-26(28)29/h9-10,25H,2-8,11-24H2,1H3,(H,30,31)/b10-9+
InChIKeyCDCVCKDFKJKQJN-MDZDMXLPSA-N
MW435.69 g/mol
LogP7.52
Rot. Bonds21

About 1-[(E)-docos-13-enyl]-5-oxopyrrolidine-3-carboxylic acid

1-[(E)-docos-13-enyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 6366428) has the molecular formula C27H49NO3 and a molecular weight of 435.69 g/mol. Its IUPAC name is 1-[(E)-docos-13-enyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-docos-13-enyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID6366428
Molecular FormulaC27H49NO3
Molecular Weight435.69 g/mol
Exact Mass435.37
IUPAC Name1-[(E)-docos-13-enyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCCCCC/C=C/CCCCCCCCCCCCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C27H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-24-25(27(30)31)23-26(28)29/h9-10,25H,2-8,11-24H2,1H3,(H,30,31)/b10-9+
InChIKeyCDCVCKDFKJKQJN-MDZDMXLPSA-N
XLogP7.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.69
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

triethylplumbyl 1-octadec-9-enyl-5-oxopyrrolidine-3-carboxylate
CID 16683430
sodium 1-octadecyl-5-oxopyrrolidine-3-carboxylate
CID 23662612
(3S)-5-oxo-1-propylpyrrolidine-3-carboxylic acid
CID 7583712
6-oxo-1-tetradecylpiperidine-3-carboxylic acid
CID 123215271
(3S)-1-butyl-5-oxopyrrolidine-3-carboxylate
CID 7711163
6-oxo-1-pentylpiperidine-3-carboxylic acid
CID 62230465
1-heptyl-5-oxopyrrolidine-3-carbohydrazide
CID 54792515
octyl 1-octyl-5-oxopyrrolidine-3-carboxylate
CID 59359662
(2R,3S)-2-methyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid
CID 167202161
N,1-didodecyl-5-oxopyrrolidine-3-carboxamide
CID 66680655
(3R)-1-(3-aminopropyl)-5-oxopyrrolidine-3-carboxylic acid
CID 92755218
propan-2-yl 1-decyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 1-dodecyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 1-nonyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 5-oxo-1-undecylpyrrolidine-3-carboxylate
CID 160622792

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-docos-13-enyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(E)-docos-13-enyl]-5-oxopyrrolidine-3-carboxylic acid (CID 6366428) is 1-[(E)-docos-13-enyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-docos-13-enyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(E)-docos-13-enyl]-5-oxopyrrolidine-3-carboxylic acid is CCCCCCCC/C=C/CCCCCCCCCCCCN1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-[(E)-docos-13-enyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is CDCVCKDFKJKQJN-MDZDMXLPSA-N. The full InChI is InChI=1S/C27H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-24-25(27(30)31)23-26(28)29/h9-10,25H,2-8,11-24H2,1H3,(H,30,31)/b10-9+.
What are the key properties of 1-[(E)-docos-13-enyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[(E)-docos-13-enyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 435.69 g/mol, XLogP of 7.52, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-docos-13-enyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 6366428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).