(5-methyl-2-propan-2-ylhexyl) (20Z,23Z)-10-(2-piperidin-1-ylethyl)nonacosa-20,23-dienoate

C46H87NO2 — CID 166035409

IUPAC(5-methyl-2-propan-2-ylhexyl) (20Z,23Z)-10-(2-piperidin-1-ylethyl)nonacosa-20,23-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)CCN1CCCCC1
InChIInChI=1S/C46H87NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-32-44(37-40-47-38-30-26-31-39-47)33-28-24-21-22-25-29-34-46(48)49-41-45(43(4)5)36-35-42(2)3/h10-11,13-14,42-45H,6-9,12,15-41H2,1-5H3/b11-10-,14-13-
InChIKeyIGJOHLBCQLVRRJ-XVTLYKPTSA-N
MW686.21 g/mol
LogP14.44
Rot. Bonds34

About (5-methyl-2-propan-2-ylhexyl) (20Z,23Z)-10-(2-piperidin-1-ylethyl)nonacosa-20,23-dienoate

(5-methyl-2-propan-2-ylhexyl) (20Z,23Z)-10-(2-piperidin-1-ylethyl)nonacosa-20,23-dienoate (PubChem CID 166035409) has the molecular formula C46H87NO2 and a molecular weight of 686.21 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylhexyl) (20Z,23Z)-10-(2-piperidin-1-ylethyl)nonacosa-20,23-dienoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylhexyl) (20Z,23Z)-10-(2-piperidin-1-ylethyl)nonacosa-20,23-dienoate
PubChem CID166035409
Molecular FormulaC46H87NO2
Molecular Weight686.21 g/mol
Exact Mass685.67
IUPAC Name(5-methyl-2-propan-2-ylhexyl) (20Z,23Z)-10-(2-piperidin-1-ylethyl)nonacosa-20,23-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)CCN1CCCCC1
InChIInChI=1S/C46H87NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-32-44(37-40-47-38-30-26-31-39-47)33-28-24-21-22-25-29-34-46(48)49-41-45(43(4)5)36-35-42(2)3/h10-11,13-14,42-45H,6-9,12,15-41H2,1-5H3/b11-10-,14-13-
InChIKeyIGJOHLBCQLVRRJ-XVTLYKPTSA-N
XLogP14.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.21
LogP ≤ 514.44
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'}

Analyze (5-methyl-2-propan-2-ylhexyl) (20Z,23Z)-10-(2-piperidin-1-ylethyl)nonacosa-20,23-dienoate with MolForge

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Related Compounds

2,3-dimethylbutyl (18Z,21Z,23E)-10-(2-piperidin-1-ylethyl)heptacosa-18,21,23-trienoate
CID 170072525
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate
CID 172949810
[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
CID 76959706
[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 170918323
6-O-[2-[[6-[(Z)-2-[(Z)-hept-4-enyl]non-6-enoxy]-6-oxohexanoyl]oxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] 1-O-[(Z)-2-[(Z)-hept-4-enyl]non-6-enyl] hexanedioate
CID 176711103
[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
2-methylpropyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 58356949
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(4R)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146663836
[2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917806
[2-[[2,2-dimethyl-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)nonanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146664153
[3-hydroxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trien-2-yl]oxypropyl] hexadecanoate
CID 89149078

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylhexyl) (20Z,23Z)-10-(2-piperidin-1-ylethyl)nonacosa-20,23-dienoate?
The IUPAC name of (5-methyl-2-propan-2-ylhexyl) (20Z,23Z)-10-(2-piperidin-1-ylethyl)nonacosa-20,23-dienoate (CID 166035409) is (5-methyl-2-propan-2-ylhexyl) (20Z,23Z)-10-(2-piperidin-1-ylethyl)nonacosa-20,23-dienoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylhexyl) (20Z,23Z)-10-(2-piperidin-1-ylethyl)nonacosa-20,23-dienoate?
The canonical SMILES for (5-methyl-2-propan-2-ylhexyl) (20Z,23Z)-10-(2-piperidin-1-ylethyl)nonacosa-20,23-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)CCN1CCCCC1.
What is the InChIKey of (5-methyl-2-propan-2-ylhexyl) (20Z,23Z)-10-(2-piperidin-1-ylethyl)nonacosa-20,23-dienoate?
The InChIKey is IGJOHLBCQLVRRJ-XVTLYKPTSA-N. The full InChI is InChI=1S/C46H87NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-32-44(37-40-47-38-30-26-31-39-47)33-28-24-21-22-25-29-34-46(48)49-41-45(43(4)5)36-35-42(2)3/h10-11,13-14,42-45H,6-9,12,15-41H2,1-5H3/b11-10-,14-13-.
What are the key properties of (5-methyl-2-propan-2-ylhexyl) (20Z,23Z)-10-(2-piperidin-1-ylethyl)nonacosa-20,23-dienoate?
(5-methyl-2-propan-2-ylhexyl) (20Z,23Z)-10-(2-piperidin-1-ylethyl)nonacosa-20,23-dienoate has a molecular weight of 686.21 g/mol, XLogP of 14.44, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylhexyl) (20Z,23Z)-10-(2-piperidin-1-ylethyl)nonacosa-20,23-dienoate is sourced from PubChem (CID 166035409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).