[(3R)-1-[2-(dimethylamino)acetyl]-4-hydroperoxypyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate

C26H46N2O5 — CID 88888746

IUPAC[(3R)-1-[2-(dimethylamino)acetyl]-4-hydroperoxypyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H]1CN(C(=O)CN(C)C)CC1OO
InChIInChI=1S/C26H46N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(30)32-23-20-28(21-24(23)33-31)25(29)22-27(2)3/h8-9,11-12,23-24,31H,4-7,10,13-22H2,1-3H3/b9-8-,12-11-/t23-,24?/m1/s1
InChIKeyKJPBZBVEQJIPTG-WIXITPDUSA-N
MW466.66 g/mol
LogP4.97
Rot. Bonds18

About [(3R)-1-[2-(dimethylamino)acetyl]-4-hydroperoxypyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate

[(3R)-1-[2-(dimethylamino)acetyl]-4-hydroperoxypyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 88888746) has the molecular formula C26H46N2O5 and a molecular weight of 466.66 g/mol. Its IUPAC name is [(3R)-1-[2-(dimethylamino)acetyl]-4-hydroperoxypyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(3R)-1-[2-(dimethylamino)acetyl]-4-hydroperoxypyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID88888746
Molecular FormulaC26H46N2O5
Molecular Weight466.66 g/mol
Exact Mass466.34
IUPAC Name[(3R)-1-[2-(dimethylamino)acetyl]-4-hydroperoxypyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H]1CN(C(=O)CN(C)C)CC1OO
InChIInChI=1S/C26H46N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(30)32-23-20-28(21-24(23)33-31)25(29)22-27(2)3/h8-9,11-12,23-24,31H,4-7,10,13-22H2,1-3H3/b9-8-,12-11-/t23-,24?/m1/s1
InChIKeyKJPBZBVEQJIPTG-WIXITPDUSA-N
XLogP4.97
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.66
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(3R)-1-[2-(dimethylamino)acetyl]-4-hydroperoxypyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 123672432
[(3R,4R)-1,1-dimethyl-4-[(9E,12E)-octadeca-9,12-dienoyl]oxypyrrolidin-1-ium-3-yl] (9E,12E)-octadeca-9,12-dienoate chloride
CID 54674706
[(3S)-1-(6-aminohexanoyl)pyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350290
[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350272
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
3-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-1-one
CID 123578353
octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 141106196
2-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]ethanone
CID 123967808
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(dimethylamino)acetyl]-4-hydroperoxypyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [(3R)-1-[2-(dimethylamino)acetyl]-4-hydroperoxypyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate (CID 88888746) is [(3R)-1-[2-(dimethylamino)acetyl]-4-hydroperoxypyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [(3R)-1-[2-(dimethylamino)acetyl]-4-hydroperoxypyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [(3R)-1-[2-(dimethylamino)acetyl]-4-hydroperoxypyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H]1CN(C(=O)CN(C)C)CC1OO.
What is the InChIKey of [(3R)-1-[2-(dimethylamino)acetyl]-4-hydroperoxypyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is KJPBZBVEQJIPTG-WIXITPDUSA-N. The full InChI is InChI=1S/C26H46N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(30)32-23-20-28(21-24(23)33-31)25(29)22-27(2)3/h8-9,11-12,23-24,31H,4-7,10,13-22H2,1-3H3/b9-8-,12-11-/t23-,24?/m1/s1.
What are the key properties of [(3R)-1-[2-(dimethylamino)acetyl]-4-hydroperoxypyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?
[(3R)-1-[2-(dimethylamino)acetyl]-4-hydroperoxypyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 466.66 g/mol, XLogP of 4.97, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(dimethylamino)acetyl]-4-hydroperoxypyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 88888746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).