[(2S)-3-hydroxy-2-octadec-11-enoyloxypropyl] docosa-7,10,13,16-tetraenoate

C43H74O5 — CID 162810939

IUPAC[(2S)-3-hydroxy-2-octadec-11-enoyloxypropyl] docosa-7,10,13,16-tetraenoate
SMILESCCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCC=CCCCCCC
InChIInChI=1S/C43H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,21-22,25,27,41,44H,3-10,12,15,18,20,23-24,26,28-40H2,1-2H3/t41-/m0/s1
InChIKeyFCHJOJAVIATUSR-RWYGWLOXSA-N
MW671.06 g/mol
LogP12.40
Rot. Bonds35

About [(2S)-3-hydroxy-2-octadec-11-enoyloxypropyl] docosa-7,10,13,16-tetraenoate

[(2S)-3-hydroxy-2-octadec-11-enoyloxypropyl] docosa-7,10,13,16-tetraenoate (PubChem CID 162810939) has the molecular formula C43H74O5 and a molecular weight of 671.06 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-octadec-11-enoyloxypropyl] docosa-7,10,13,16-tetraenoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-octadec-11-enoyloxypropyl] docosa-7,10,13,16-tetraenoate
PubChem CID162810939
Molecular FormulaC43H74O5
Molecular Weight671.06 g/mol
Exact Mass670.55
IUPAC Name[(2S)-3-hydroxy-2-octadec-11-enoyloxypropyl] docosa-7,10,13,16-tetraenoate
SMILESCCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCC=CCCCCCC
InChIInChI=1S/C43H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,21-22,25,27,41,44H,3-10,12,15,18,20,23-24,26,28-40H2,1-2H3/t41-/m0/s1
InChIKeyFCHJOJAVIATUSR-RWYGWLOXSA-N
XLogP12.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.06
LogP ≤ 512.40
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'}

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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-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
[(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] pentacosanoate
CID 134777751

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-octadec-11-enoyloxypropyl] docosa-7,10,13,16-tetraenoate?
The IUPAC name of [(2S)-3-hydroxy-2-octadec-11-enoyloxypropyl] docosa-7,10,13,16-tetraenoate (CID 162810939) is [(2S)-3-hydroxy-2-octadec-11-enoyloxypropyl] docosa-7,10,13,16-tetraenoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-octadec-11-enoyloxypropyl] docosa-7,10,13,16-tetraenoate?
The canonical SMILES for [(2S)-3-hydroxy-2-octadec-11-enoyloxypropyl] docosa-7,10,13,16-tetraenoate is CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCC=CCCCCCC.
What is the InChIKey of [(2S)-3-hydroxy-2-octadec-11-enoyloxypropyl] docosa-7,10,13,16-tetraenoate?
The InChIKey is FCHJOJAVIATUSR-RWYGWLOXSA-N. The full InChI is InChI=1S/C43H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,21-22,25,27,41,44H,3-10,12,15,18,20,23-24,26,28-40H2,1-2H3/t41-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-octadec-11-enoyloxypropyl] docosa-7,10,13,16-tetraenoate?
[(2S)-3-hydroxy-2-octadec-11-enoyloxypropyl] docosa-7,10,13,16-tetraenoate has a molecular weight of 671.06 g/mol, XLogP of 12.40, 35 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-octadec-11-enoyloxypropyl] docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 162810939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).