6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid

C22H39NO4 — CID 19602341

IUPAC6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
SMILESCCCCCCCCCCCCC1CC(=O)N(CCCCCC(=O)O)C1=O
InChIInChI=1S/C22H39NO4/c1-2-3-4-5-6-7-8-9-10-12-15-19-18-20(24)23(22(19)27)17-14-11-13-16-21(25)26/h19H,2-18H2,1H3,(H,25,26)
InChIKeyBKMZHOVESFTOAP-UHFFFAOYSA-N
MW381.56 g/mol
LogP5.32
Rot. Bonds17

About 6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid

6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid (PubChem CID 19602341) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is 6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
PubChem CID19602341
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Name6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
SMILESCCCCCCCCCCCCC1CC(=O)N(CCCCCC(=O)O)C1=O
InChIInChI=1S/C22H39NO4/c1-2-3-4-5-6-7-8-9-10-12-15-19-18-20(24)23(22(19)27)17-14-11-13-16-21(25)26/h19H,2-18H2,1H3,(H,25,26)
InChIKeyBKMZHOVESFTOAP-UHFFFAOYSA-N
XLogP5.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-(2,5-Dioxopyrrolidin-1-yl)undecanoic acid
CID 303577
2,5-Dioxo-1-pyrrolidineoctanoic acid
CID 10562086
6-(3-Dodecyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid
CID 14670200
16-(1-Hydroxy-2,5-dioxopyrrolidin-3-yl)hexadecanoic acid
CID 18430395
2-(2,5-Dioxopyrrolidin-1-yl)-7-methylheptadecaneperoxoic acid
CID 19602340
2-[2-(Dihexadecylamino)-2-oxoethyl]octadecanoic acid
CID 20376579
2-[8-(2,5-Dioxopyrrolidin-1-yl)oxy-8-oxooctyl]dodecanoic acid
CID 21832379
3-Dodecyl-2-oxopyrrolidine-1-carboxylic acid
CID 22320976
16-(2,5-Dioxopyrrolidin-1-yl)hexadecanoic acid
CID 22759205
6-(3-Octyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid
CID 23218963
6-(3-Ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
CID 57173826
3-[Dodecyl(hexyl)carbamoyl]heptanoic acid
CID 58122294

Frequently Asked Questions

What is the IUPAC name of 6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid?
The IUPAC name of 6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid (CID 19602341) is 6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid.
What is the SMILES notation for 6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid?
The canonical SMILES for 6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid is CCCCCCCCCCCCC1CC(=O)N(CCCCCC(=O)O)C1=O.
What is the InChIKey of 6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid?
The InChIKey is BKMZHOVESFTOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO4/c1-2-3-4-5-6-7-8-9-10-12-15-19-18-20(24)23(22(19)27)17-14-11-13-16-21(25)26/h19H,2-18H2,1H3,(H,25,26).
What are the key properties of 6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid?
6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid has a molecular weight of 381.56 g/mol, XLogP of 5.32, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid is sourced from PubChem (CID 19602341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).