2-dodec-2-enyl-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutanedioic acid

C25H45NO5 — CID 54247790

IUPAC2-dodec-2-enyl-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutanedioic acid
SMILESCCCCCCCCCC=CCC(CC(=O)O)(OC1CC(C)(C)NC(C)(C)C1)C(=O)O
InChIInChI=1S/C25H45NO5/c1-6-7-8-9-10-11-12-13-14-15-16-25(22(29)30,19-21(27)28)31-20-17-23(2,3)26-24(4,5)18-20/h14-15,20,26H,6-13,16-19H2,1-5H3,(H,27,28)(H,29,30)
InChIKeyQUNLLNDZMKTUKC-UHFFFAOYSA-N
MW439.64 g/mol
LogP5.70
Rot. Bonds15

About 2-dodec-2-enyl-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutanedioic acid

2-dodec-2-enyl-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutanedioic acid (PubChem CID 54247790) has the molecular formula C25H45NO5 and a molecular weight of 439.64 g/mol. Its IUPAC name is 2-dodec-2-enyl-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutanedioic acid.

Molecular Properties

Compound Name2-dodec-2-enyl-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutanedioic acid
PubChem CID54247790
Molecular FormulaC25H45NO5
Molecular Weight439.64 g/mol
Exact Mass439.33
IUPAC Name2-dodec-2-enyl-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutanedioic acid
SMILESCCCCCCCCCC=CCC(CC(=O)O)(OC1CC(C)(C)NC(C)(C)C1)C(=O)O
InChIInChI=1S/C25H45NO5/c1-6-7-8-9-10-11-12-13-14-15-16-25(22(29)30,19-21(27)28)31-20-17-23(2,3)26-24(4,5)18-20/h14-15,20,26H,6-13,16-19H2,1-5H3,(H,27,28)(H,29,30)
InChIKeyQUNLLNDZMKTUKC-UHFFFAOYSA-N
XLogP5.70
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.64
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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2-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropanoyloxy]propane-1,2,3-tricarboxylic acid
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CID 166453882
2,2,3,3-tetramethyloctadec-9-enoic acid
CID 57173563
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CID 174697247
carbonic acid;1,1-dimethyl-2-non-1-enylcyclopropane
CID 70519875
2-amino-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid
CID 87992606
(2R)-2-amino-2-methyldec-4-enoic acid
CID 87131405
decanoic acid;octadec-9-enoic acid
CID 173212255

Frequently Asked Questions

What is the IUPAC name of 2-dodec-2-enyl-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutanedioic acid?
The IUPAC name of 2-dodec-2-enyl-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutanedioic acid (CID 54247790) is 2-dodec-2-enyl-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutanedioic acid.
What is the SMILES notation for 2-dodec-2-enyl-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutanedioic acid?
The canonical SMILES for 2-dodec-2-enyl-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutanedioic acid is CCCCCCCCCC=CCC(CC(=O)O)(OC1CC(C)(C)NC(C)(C)C1)C(=O)O.
What is the InChIKey of 2-dodec-2-enyl-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutanedioic acid?
The InChIKey is QUNLLNDZMKTUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO5/c1-6-7-8-9-10-11-12-13-14-15-16-25(22(29)30,19-21(27)28)31-20-17-23(2,3)26-24(4,5)18-20/h14-15,20,26H,6-13,16-19H2,1-5H3,(H,27,28)(H,29,30).
What are the key properties of 2-dodec-2-enyl-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutanedioic acid?
2-dodec-2-enyl-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutanedioic acid has a molecular weight of 439.64 g/mol, XLogP of 5.70, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodec-2-enyl-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutanedioic acid is sourced from PubChem (CID 54247790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).