[(2S)-2,3-dihydroxypropyl] 23-methyltetracosa-5,9-dienoate

C28H52O4 — CID 162863492

IUPAC[(2S)-2,3-dihydroxypropyl] 23-methyltetracosa-5,9-dienoate
SMILESCC(C)CCCCCCCCCCCCC=CCCC=CCCCC(=O)OC[C@@H](O)CO
InChIInChI=1S/C28H52O4/c1-26(2)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-28(31)32-25-27(30)24-29/h7,9,15,17,26-27,29-30H,3-6,8,10-14,16,18-25H2,1-2H3/t27-/m0/s1
InChIKeyGXLCJJYXZFAKQM-MHZLTWQESA-N
MW452.72 g/mol
LogP7.28
Rot. Bonds23

About [(2S)-2,3-dihydroxypropyl] 23-methyltetracosa-5,9-dienoate

[(2S)-2,3-dihydroxypropyl] 23-methyltetracosa-5,9-dienoate (PubChem CID 162863492) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxypropyl] 23-methyltetracosa-5,9-dienoate.

Molecular Properties

Compound Name[(2S)-2,3-dihydroxypropyl] 23-methyltetracosa-5,9-dienoate
PubChem CID162863492
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Name[(2S)-2,3-dihydroxypropyl] 23-methyltetracosa-5,9-dienoate
SMILESCC(C)CCCCCCCCCCCCC=CCCC=CCCCC(=O)OC[C@@H](O)CO
InChIInChI=1S/C28H52O4/c1-26(2)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-28(31)32-25-27(30)24-29/h7,9,15,17,26-27,29-30H,3-6,8,10-14,16,18-25H2,1-2H3/t27-/m0/s1
InChIKeyGXLCJJYXZFAKQM-MHZLTWQESA-N
XLogP7.28
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Glyceryl Monooleate
CID 5283468
Monolinolein
CID 6436630
2-Arachidonylglycerol
CID 5282280
2-Oleoylglycerol
CID 5319879
(2S)-2,3-Dihydroxypropyl (5Z,8Z,11Z,14Z)-5,8,11,14-eicosatetraenoate
CID 16019980
Glyceryl Ricinoleate
CID 6433266
1-Linolenoylglycerol
CID 5367328
2-Linoleoylglycerol
CID 5365676
1-Monolinolein
CID 5283469
Diolein
CID 6505653
(1S)-1-(Hydroxymethyl)-2-((1-oxooctadecyl)oxy)ethyl (9Z,12Z)-9,12-octadecadienoate
CID 6441562
1,2-Dioleoyl-Sn-Glycerol
CID 9543716

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydroxypropyl] 23-methyltetracosa-5,9-dienoate?
The IUPAC name of [(2S)-2,3-dihydroxypropyl] 23-methyltetracosa-5,9-dienoate (CID 162863492) is [(2S)-2,3-dihydroxypropyl] 23-methyltetracosa-5,9-dienoate.
What is the SMILES notation for [(2S)-2,3-dihydroxypropyl] 23-methyltetracosa-5,9-dienoate?
The canonical SMILES for [(2S)-2,3-dihydroxypropyl] 23-methyltetracosa-5,9-dienoate is CC(C)CCCCCCCCCCCCC=CCCC=CCCCC(=O)OC[C@@H](O)CO.
What is the InChIKey of [(2S)-2,3-dihydroxypropyl] 23-methyltetracosa-5,9-dienoate?
The InChIKey is GXLCJJYXZFAKQM-MHZLTWQESA-N. The full InChI is InChI=1S/C28H52O4/c1-26(2)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-28(31)32-25-27(30)24-29/h7,9,15,17,26-27,29-30H,3-6,8,10-14,16,18-25H2,1-2H3/t27-/m0/s1.
What are the key properties of [(2S)-2,3-dihydroxypropyl] 23-methyltetracosa-5,9-dienoate?
[(2S)-2,3-dihydroxypropyl] 23-methyltetracosa-5,9-dienoate has a molecular weight of 452.72 g/mol, XLogP of 7.28, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydroxypropyl] 23-methyltetracosa-5,9-dienoate is sourced from PubChem (CID 162863492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).