[(3S)-1-(6-aminohexanoyl)pyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate

C28H50N2O3 — CID 134350290

IUPAC[(3S)-1-(6-aminohexanoyl)pyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CCN(C(=O)CCCCCN)C1
InChIInChI=1S/C28H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-28(32)33-26-22-24-30(25-26)27(31)20-17-16-19-23-29/h6-7,9-10,26H,2-5,8,11-25,29H2,1H3/b7-6-,10-9-/t26-/m0/s1
InChIKeyKOPNGAUEFUBIBI-GSNKAXSMSA-N
MW462.72 g/mol
LogP6.46
Rot. Bonds20

About [(3S)-1-(6-aminohexanoyl)pyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate

[(3S)-1-(6-aminohexanoyl)pyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 134350290) has the molecular formula C28H50N2O3 and a molecular weight of 462.72 g/mol. Its IUPAC name is [(3S)-1-(6-aminohexanoyl)pyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(3S)-1-(6-aminohexanoyl)pyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID134350290
Molecular FormulaC28H50N2O3
Molecular Weight462.72 g/mol
Exact Mass462.38
IUPAC Name[(3S)-1-(6-aminohexanoyl)pyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CCN(C(=O)CCCCCN)C1
InChIInChI=1S/C28H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-28(32)33-26-22-24-30(25-26)27(31)20-17-16-19-23-29/h6-7,9-10,26H,2-5,8,11-25,29H2,1H3/b7-6-,10-9-/t26-/m0/s1
InChIKeyKOPNGAUEFUBIBI-GSNKAXSMSA-N
XLogP6.46
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S)-1-(6-aminohexanoyl)pyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350272
[(3S,4S)-1-(6-aminohexanoyl)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 134350287
(1-methylpiperidin-4-yl) (Z)-octadec-9-enoate
CID 141487314
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
(7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one
CID 91705178
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one
CID 54491403
[(3R)-1-[2-(dimethylamino)acetyl]-4-hydroperoxypyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 88888746
[(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155456376
(1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 142332141
3-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-1-one
CID 123578353

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(6-aminohexanoyl)pyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [(3S)-1-(6-aminohexanoyl)pyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate (CID 134350290) is [(3S)-1-(6-aminohexanoyl)pyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [(3S)-1-(6-aminohexanoyl)pyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [(3S)-1-(6-aminohexanoyl)pyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CCN(C(=O)CCCCCN)C1.
What is the InChIKey of [(3S)-1-(6-aminohexanoyl)pyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is KOPNGAUEFUBIBI-GSNKAXSMSA-N. The full InChI is InChI=1S/C28H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-28(32)33-26-22-24-30(25-26)27(31)20-17-16-19-23-29/h6-7,9-10,26H,2-5,8,11-25,29H2,1H3/b7-6-,10-9-/t26-/m0/s1.
What are the key properties of [(3S)-1-(6-aminohexanoyl)pyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?
[(3S)-1-(6-aminohexanoyl)pyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 462.72 g/mol, XLogP of 6.46, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(6-aminohexanoyl)pyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 134350290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).