(1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate

C24H43NO2 — CID 142332141

IUPAC(1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1CCN(C)C1
InChIInChI=1S/C24H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(26)27-22-23-19-20-25(2)21-23/h7-8,10-11,23H,3-6,9,12-22H2,1-2H3/b8-7-,11-10-
InChIKeyHDBGJZFSYARMHY-NQLNTKRDSA-N
MW377.61 g/mol
LogP6.29
Rot. Bonds16

About (1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate

(1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 142332141) has the molecular formula C24H43NO2 and a molecular weight of 377.61 g/mol. Its IUPAC name is (1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name(1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID142332141
Molecular FormulaC24H43NO2
Molecular Weight377.61 g/mol
Exact Mass377.33
IUPAC Name(1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1CCN(C)C1
InChIInChI=1S/C24H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(26)27-22-23-19-20-25(2)21-23/h7-8,10-11,23H,3-6,9,12-22H2,1-2H3/b8-7-,11-10-
InChIKeyHDBGJZFSYARMHY-NQLNTKRDSA-N
XLogP6.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.61
LogP ≤ 56.29
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

[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350272
[1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 158043530
[(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
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
oxan-4-ylmethyl (Z)-octadec-9-enoate
CID 146268302
(1-methylpiperidin-4-yl) (Z)-octadec-9-enoate
CID 141487314
[2-(methoxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-methylpiperidine-3-carboxylate
CID 146280108
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
oxolan-3-ylmethyl (Z)-octadec-9-enoate
CID 21160037
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
tricosyl octadeca-9,12-dienoate
CID 162927514

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of (1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate (CID 142332141) is (1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for (1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for (1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1CCN(C)C1.
What is the InChIKey of (1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is HDBGJZFSYARMHY-NQLNTKRDSA-N. The full InChI is InChI=1S/C24H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(26)27-22-23-19-20-25(2)21-23/h7-8,10-11,23H,3-6,9,12-22H2,1-2H3/b8-7-,11-10-.
What are the key properties of (1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate?
(1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 377.61 g/mol, XLogP of 6.29, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 142332141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).