[1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate

C43H79NO4 — CID 158043530

IUPAC[1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC1CN(C)CC1COC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H79NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(45)47-38-40-36-44(3)37-41(40)39-48-43(46)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,40-41H,4-17,22-39H2,1-3H3/b20-18-,21-19-
InChIKeyFIQHGHKRFNEJRF-AUYXYSRISA-N
MW674.11 g/mol
LogP12.33
Rot. Bonds34

About [1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate

[1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate (PubChem CID 158043530) has the molecular formula C43H79NO4 and a molecular weight of 674.11 g/mol. Its IUPAC name is [1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
PubChem CID158043530
Molecular FormulaC43H79NO4
Molecular Weight674.11 g/mol
Exact Mass673.60
IUPAC Name[1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC1CN(C)CC1COC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H79NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(45)47-38-40-36-44(3)37-41(40)39-48-43(46)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,40-41H,4-17,22-39H2,1-3H3/b20-18-,21-19-
InChIKeyFIQHGHKRFNEJRF-AUYXYSRISA-N
XLogP12.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.11
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate with MolForge

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Related Compounds

[(3R,4R)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 71293137
[(3S,4S)-4-[[(E)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (E)-octadec-9-enoate
CID 89427391
[(3S,4S)-1-(6-aminohexanoyl)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 134350287
(1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 142332141
ethyl (Z)-icos-9-enoate
CID 72941815
amino (Z)-octadec-9-enoate
CID 87082504
ethyl octadec-8-enoate
CID 71350628
oxiran-2-ylmethyl (Z)-tetradec-9-enoate
CID 171784698
oxan-4-ylmethyl (Z)-octadec-9-enoate
CID 146268302
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
tetratriacontyl icos-13-enoate
CID 166098019
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate?
The IUPAC name of [1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate (CID 158043530) is [1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate.
What is the SMILES notation for [1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate?
The canonical SMILES for [1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC1CN(C)CC1COC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate?
The InChIKey is FIQHGHKRFNEJRF-AUYXYSRISA-N. The full InChI is InChI=1S/C43H79NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(45)47-38-40-36-44(3)37-41(40)39-48-43(46)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,40-41H,4-17,22-39H2,1-3H3/b20-18-,21-19-.
What are the key properties of [1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate?
[1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate has a molecular weight of 674.11 g/mol, XLogP of 12.33, 34 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate is sourced from PubChem (CID 158043530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).