[2-methyl-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate

C29H51NO4 — CID 165146545

IUPAC[2-methyl-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(C)COC(=O)CCN1CCCC1
InChIInChI=1S/C29H51NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(31)33-25-27(2)26-34-29(32)21-24-30-22-18-19-23-30/h7-8,10-11,27H,3-6,9,12-26H2,1-2H3/b8-7-,11-10-
InChIKeyWJRUZEQMUIPHHQ-NQLNTKRDSA-N
MW477.73 g/mol
LogP7.01
Rot. Bonds21

About [2-methyl-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-methyl-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 165146545) has the molecular formula C29H51NO4 and a molecular weight of 477.73 g/mol. Its IUPAC name is [2-methyl-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-methyl-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID165146545
Molecular FormulaC29H51NO4
Molecular Weight477.73 g/mol
Exact Mass477.38
IUPAC Name[2-methyl-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(C)COC(=O)CCN1CCCC1
InChIInChI=1S/C29H51NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(31)33-25-27(2)26-34-29(32)21-24-30-22-18-19-23-30/h7-8,10-11,27H,3-6,9,12-26H2,1-2H3/b8-7-,11-10-
InChIKeyWJRUZEQMUIPHHQ-NQLNTKRDSA-N
XLogP7.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.73
LogP ≤ 57.01
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'}

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Related Compounds

[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate
CID 172639517
(5-methyl-2-propan-2-ylhexyl) (20Z,23Z)-10-(2-piperidin-1-ylethyl)nonacosa-20,23-dienoate
CID 166035409
2-methylhexyl (Z)-octadec-9-enoate
CID 141301158
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate
CID 172949810
[2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[3-(4-methylpiperazin-1-yl)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146280093
(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate
CID 118797232
(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate
CID 54244514
(2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate
CID 139669773
[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131801912
2-methylpropyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 58356949
2-[(9Z,12Z)-octadeca-9,12-dienoyl]peroxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 87104941
2-methylpropyl (E)-octadec-10-enoate
CID 21291237

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [2-methyl-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 165146545) is [2-methyl-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [2-methyl-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [2-methyl-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(C)COC(=O)CCN1CCCC1.
What is the InChIKey of [2-methyl-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is WJRUZEQMUIPHHQ-NQLNTKRDSA-N. The full InChI is InChI=1S/C29H51NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(31)33-25-27(2)26-34-29(32)21-24-30-22-18-19-23-30/h7-8,10-11,27H,3-6,9,12-26H2,1-2H3/b8-7-,11-10-.
What are the key properties of [2-methyl-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?
[2-methyl-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 477.73 g/mol, XLogP of 7.01, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 165146545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).