[(2R)-2,3-dihydroxypropyl] (6Z,11Z,14Z)-icosa-6,11,14-trienoate

C23H40O4 — CID 95049181

IUPAC[(2R)-2,3-dihydroxypropyl] (6Z,11Z,14Z)-icosa-6,11,14-trienoate
SMILESCCCCC/C=C\C/C=C\CCC/C=C\CCCCC(=O)OC[C@H](O)CO
InChIInChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,14-15,22,24-25H,2-5,8,11-13,16-21H2,1H3/b7-6-,10-9-,15-14-/t22-/m1/s1
InChIKeyZXOFEGZEHIJYKL-VIBVSUQASA-N
MW380.57 g/mol
LogP5.25
Rot. Bonds18

About [(2R)-2,3-dihydroxypropyl] (6Z,11Z,14Z)-icosa-6,11,14-trienoate

[(2R)-2,3-dihydroxypropyl] (6Z,11Z,14Z)-icosa-6,11,14-trienoate (PubChem CID 95049181) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is [(2R)-2,3-dihydroxypropyl] (6Z,11Z,14Z)-icosa-6,11,14-trienoate.

Molecular Properties

Compound Name[(2R)-2,3-dihydroxypropyl] (6Z,11Z,14Z)-icosa-6,11,14-trienoate
PubChem CID95049181
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name[(2R)-2,3-dihydroxypropyl] (6Z,11Z,14Z)-icosa-6,11,14-trienoate
SMILESCCCCC/C=C\C/C=C\CCC/C=C\CCCCC(=O)OC[C@H](O)CO
InChIInChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,14-15,22,24-25H,2-5,8,11-13,16-21H2,1H3/b7-6-,10-9-,15-14-/t22-/m1/s1
InChIKeyZXOFEGZEHIJYKL-VIBVSUQASA-N
XLogP5.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.25
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

[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302
2,3-dihydroxypropyl (9Z,12Z)-heptadeca-9,12-dienoate
CID 138225175
[(2S)-2,3-dihydroxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
CID 134734696
[(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 hexadecanoate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
CID 175768862
2,3-dihydroxypropyl (Z)-octadec-9-enoate;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 87873638
2,3-dihydroxypropyl (9Z,12Z)-hexadeca-9,12-dienoate
CID 138276528
2,3-dihydroxypropyl (Z)-octadec-9-enoate;phosphane
CID 174809478
1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 171042175
(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate
CID 54244514

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydroxypropyl] (6Z,11Z,14Z)-icosa-6,11,14-trienoate?
The IUPAC name of [(2R)-2,3-dihydroxypropyl] (6Z,11Z,14Z)-icosa-6,11,14-trienoate (CID 95049181) is [(2R)-2,3-dihydroxypropyl] (6Z,11Z,14Z)-icosa-6,11,14-trienoate.
What is the SMILES notation for [(2R)-2,3-dihydroxypropyl] (6Z,11Z,14Z)-icosa-6,11,14-trienoate?
The canonical SMILES for [(2R)-2,3-dihydroxypropyl] (6Z,11Z,14Z)-icosa-6,11,14-trienoate is CCCCC/C=C\C/C=C\CCC/C=C\CCCCC(=O)OC[C@H](O)CO.
What is the InChIKey of [(2R)-2,3-dihydroxypropyl] (6Z,11Z,14Z)-icosa-6,11,14-trienoate?
The InChIKey is ZXOFEGZEHIJYKL-VIBVSUQASA-N. The full InChI is InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,14-15,22,24-25H,2-5,8,11-13,16-21H2,1H3/b7-6-,10-9-,15-14-/t22-/m1/s1.
What are the key properties of [(2R)-2,3-dihydroxypropyl] (6Z,11Z,14Z)-icosa-6,11,14-trienoate?
[(2R)-2,3-dihydroxypropyl] (6Z,11Z,14Z)-icosa-6,11,14-trienoate has a molecular weight of 380.57 g/mol, XLogP of 5.25, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydroxypropyl] (6Z,11Z,14Z)-icosa-6,11,14-trienoate is sourced from PubChem (CID 95049181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).