3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]butanoic acid

C20H33NO4 — CID 172907326

IUPAC3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESCCCCCCCCC/C=C/CC1CC(=O)N(C(C)CC(=O)O)C1=O
InChIInChI=1S/C20H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-17-15-18(22)21(20(17)25)16(2)14-19(23)24/h11-12,16-17H,3-10,13-15H2,1-2H3,(H,23,24)/b12-11+
InChIKeyHMKHROVPCTUMJR-VAWYXSNFSA-N
MW351.49 g/mol
LogP4.31
Rot. Bonds13

About 3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]butanoic acid

3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]butanoic acid (PubChem CID 172907326) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is 3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]butanoic acid
PubChem CID172907326
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESCCCCCCCCC/C=C/CC1CC(=O)N(C(C)CC(=O)O)C1=O
InChIInChI=1S/C20H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-17-15-18(22)21(20(17)25)16(2)14-19(23)24/h11-12,16-17H,3-10,13-15H2,1-2H3,(H,23,24)/b12-11+
InChIKeyHMKHROVPCTUMJR-VAWYXSNFSA-N
XLogP4.31
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-hexadec-2-enyl]-1-octadecylpyrrolidine-2,5-dione
CID 6365999
(E)-3-[bis[3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]propyl]carbamoyl]henicos-5-enoic acid
CID 102330410
3-[(E)-dodec-2-enyl]-1-[2-[2-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethyl]pyrrolidine-2,5-dione
CID 102330398
(3S)-1-(4-tert-butylphenyl)-3-[(E)-dodec-2-enyl]pyrrolidine-2,5-dione
CID 98105838
3-methyloctadec-9-enoic acid
CID 57233638
(Z,3S)-3-methyldodec-5-enoic acid
CID 169492038
(Z)-3-methyloctadec-9-enoic acid
CID 158151977
3-docos-2-enyloxolane-2,5-dione
CID 88737726
(2R,3S)-2-methyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid
CID 167202161
1-[(E)-docos-13-enyl]-5-oxopyrrolidine-3-carboxylic acid
CID 6366428
3-[[(Z)-octadec-9-enyl]amino]butanoic acid
CID 88624856
3-propan-2-ylhenicos-12-enoic acid
CID 54379692

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]butanoic acid?
The IUPAC name of 3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]butanoic acid (CID 172907326) is 3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]butanoic acid is CCCCCCCCC/C=C/CC1CC(=O)N(C(C)CC(=O)O)C1=O.
What is the InChIKey of 3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]butanoic acid?
The InChIKey is HMKHROVPCTUMJR-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-17-15-18(22)21(20(17)25)16(2)14-19(23)24/h11-12,16-17H,3-10,13-15H2,1-2H3,(H,23,24)/b12-11+.
What are the key properties of 3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]butanoic acid?
3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]butanoic acid has a molecular weight of 351.49 g/mol, XLogP of 4.31, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 172907326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).