[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate

C23H41NO2 — CID 134350272

IUPAC[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CCN(C)C1
InChIInChI=1S/C23H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)26-22-19-20-24(2)21-22/h7-8,10-11,22H,3-6,9,12-21H2,1-2H3/b8-7-,11-10-/t22-/m0/s1
InChIKeyDXPCTMMYJKLCBB-HOAWFJNZSA-N
MW363.59 g/mol
LogP6.05
Rot. Bonds15

About [(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate

[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 134350272) has the molecular formula C23H41NO2 and a molecular weight of 363.59 g/mol. Its IUPAC name is [(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID134350272
Molecular FormulaC23H41NO2
Molecular Weight363.59 g/mol
Exact Mass363.31
IUPAC Name[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CCN(C)C1
InChIInChI=1S/C23H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)26-22-19-20-24(2)21-22/h7-8,10-11,22H,3-6,9,12-21H2,1-2H3/b8-7-,11-10-/t22-/m0/s1
InChIKeyDXPCTMMYJKLCBB-HOAWFJNZSA-N
XLogP6.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.59
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(1-methylpiperidin-4-yl) (Z)-octadec-9-enoate
CID 141487314
(1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 142332141
[(3S)-1-(6-aminohexanoyl)pyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350290
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
[2-(4,4-dioctoxybutanoyloxymethyl)-3-(1-methylpyrrolidin-3-yl)oxycarbonyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 118165675
[(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155456376
[(4S,5R)-5-[[2-(1-methylpyrrolidin-3-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 166042503
octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 141106196
(3S)-1-methyl-3-[(Z)-octadec-12-enoxy]pyrrolidine
CID 134387955
[1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 158043530
[(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

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate (CID 134350272) is [(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CCN(C)C1.
What is the InChIKey of [(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is DXPCTMMYJKLCBB-HOAWFJNZSA-N. The full InChI is InChI=1S/C23H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)26-22-19-20-24(2)21-22/h7-8,10-11,22H,3-6,9,12-21H2,1-2H3/b8-7-,11-10-/t22-/m0/s1.
What are the key properties of [(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?
[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 363.59 g/mol, XLogP of 6.05, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 134350272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).