[(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate

C29H54O4 — CID 134733630

IUPAC[(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate
SMILESCCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)OC[C@@H](O)CO
InChIInChI=1S/C29H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(32)33-27-28(31)26-30/h17-18,21-22,28,30-31H,2-16,19-20,23-27H2,1H3/b18-17+,22-21+/t28-/m0/s1
InChIKeyGTKIKGAYKIPDOL-GCMYFXHESA-N
MW466.75 g/mol
LogP7.82
Rot. Bonds25

About [(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate

[(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate (PubChem CID 134733630) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate.

Molecular Properties

Compound Name[(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate
PubChem CID134733630
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Name[(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate
SMILESCCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)OC[C@@H](O)CO
InChIInChI=1S/C29H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(32)33-27-28(31)26-30/h17-18,21-22,28,30-31H,2-16,19-20,23-27H2,1H3/b18-17+,22-21+/t28-/m0/s1
InChIKeyGTKIKGAYKIPDOL-GCMYFXHESA-N
XLogP7.82
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 57.82
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'}

Analyze [(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate with MolForge

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Related Compounds

[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977
[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
CID 54294271
2,3-dihydroxypropyl (Z)-pentadec-9-enoate
CID 138299634
2,3-dihydroxypropyl (Z)-octadec-9-enoate;phosphane
CID 174809478
[(2R)-2,3-dihydroxypropyl] (Z)-tetradec-9-enoate
CID 53301866
[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302
2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol
CID 131713685
2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid
CID 174110095
[(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 99937659
2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid
CID 175263022
2,3-dihydroxypropyl (9Z,11E)-octadeca-9,11-dienoate
CID 23654475
2,3-dihydroxypropyl (E)-docos-13-enoate;(E)-docos-13-enoate
CID 171377182

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate?
The IUPAC name of [(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate (CID 134733630) is [(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate.
What is the SMILES notation for [(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate?
The canonical SMILES for [(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate is CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)OC[C@@H](O)CO.
What is the InChIKey of [(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate?
The InChIKey is GTKIKGAYKIPDOL-GCMYFXHESA-N. The full InChI is InChI=1S/C29H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(32)33-27-28(31)26-30/h17-18,21-22,28,30-31H,2-16,19-20,23-27H2,1H3/b18-17+,22-21+/t28-/m0/s1.
What are the key properties of [(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate?
[(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate has a molecular weight of 466.75 g/mol, XLogP of 7.82, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate is sourced from PubChem (CID 134733630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).