[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

C35H62O5 — CID 53478112

IUPAC[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C35H62O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h11,13,16-17,20-21,33,36H,3-10,12,14-15,18-19,22-32H2,1-2H3/b13-11-,17-16-,21-20-/t33-/m0/s1
InChIKeyJZYIYYFHNNKJMM-UAKXDPAOSA-N
MW562.88 g/mol
LogP9.72
Rot. Bonds29

About [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (PubChem CID 53478112) has the molecular formula C35H62O5 and a molecular weight of 562.88 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
PubChem CID53478112
Molecular FormulaC35H62O5
Molecular Weight562.88 g/mol
Exact Mass562.46
IUPAC Name[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C35H62O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h11,13,16-17,20-21,33,36H,3-10,12,14-15,18-19,22-32H2,1-2H3/b13-11-,17-16-,21-20-/t33-/m0/s1
InChIKeyJZYIYYFHNNKJMM-UAKXDPAOSA-N
XLogP9.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.88
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate with MolForge

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Related Compounds

[(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-docos-13-enoate
CID 53478390
(1-hydroxy-3-tridecanoyloxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate
CID 138211378
(1-dodecanoyloxy-3-hydroxypropan-2-yl) (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 138212469
(1-hydroxy-3-nonadecanoyloxypropan-2-yl) (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 138132206
[(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate
CID 134776609
[(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] tetracosanoate
CID 134724935
(1-hydroxy-3-pentadecanoyloxypropan-2-yl) (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
CID 164504879
[(2S)-3-hydroxy-2-octadec-11-enoyloxypropyl] docosa-7,10,13,16-tetraenoate
CID 162810939
[(2S)-3-hydroxy-2-octadeca-6,9,12-trienoyloxypropyl] docosa-13,16-dienoate
CID 163078626
[(2S)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-octadec-11-enoate
CID 134751030
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (11Z,14Z)-icosa-11,14-dienoate
CID 53478222
[(2S)-1-hydroxy-3-octadeca-6,9,12-trienoyloxypropan-2-yl] docosa-7,10,13,16-tetraenoate
CID 162999472

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The IUPAC name of [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (CID 53478112) is [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The canonical SMILES for [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The InChIKey is JZYIYYFHNNKJMM-UAKXDPAOSA-N. The full InChI is InChI=1S/C35H62O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h11,13,16-17,20-21,33,36H,3-10,12,14-15,18-19,22-32H2,1-2H3/b13-11-,17-16-,21-20-/t33-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate has a molecular weight of 562.88 g/mol, XLogP of 9.72, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 53478112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).