[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] docosa-7,10,13,16-tetraenoate

C41H72O5 — CID 162822255

IUPAC[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] docosa-7,10,13,16-tetraenoate
SMILESCCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24-25,39,42H,3-10,12,14-16,19,22-23,26-38H2,1-2H3/t39-/m0/s1
InChIKeyGWNXFBACTYTMFR-KDXMTYKHSA-N
MW645.02 g/mol
LogP11.84
Rot. Bonds34

About [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] docosa-7,10,13,16-tetraenoate

[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] docosa-7,10,13,16-tetraenoate (PubChem CID 162822255) has the molecular formula C41H72O5 and a molecular weight of 645.02 g/mol. Its IUPAC name is [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] docosa-7,10,13,16-tetraenoate.

Molecular Properties

Compound Name[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] docosa-7,10,13,16-tetraenoate
PubChem CID162822255
Molecular FormulaC41H72O5
Molecular Weight645.02 g/mol
Exact Mass644.54
IUPAC Name[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] docosa-7,10,13,16-tetraenoate
SMILESCCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24-25,39,42H,3-10,12,14-16,19,22-23,26-38H2,1-2H3/t39-/m0/s1
InChIKeyGWNXFBACTYTMFR-KDXMTYKHSA-N
XLogP11.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.02
LogP ≤ 511.84
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-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)-2-hexadecanoyloxy-3-hydroxypropyl] docosa-7,10,13,16-tetraenoate?
The IUPAC name of [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] docosa-7,10,13,16-tetraenoate (CID 162822255) is [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] docosa-7,10,13,16-tetraenoate.
What is the SMILES notation for [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] docosa-7,10,13,16-tetraenoate?
The canonical SMILES for [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] docosa-7,10,13,16-tetraenoate is CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] docosa-7,10,13,16-tetraenoate?
The InChIKey is GWNXFBACTYTMFR-KDXMTYKHSA-N. The full InChI is InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24-25,39,42H,3-10,12,14-16,19,22-23,26-38H2,1-2H3/t39-/m0/s1.
What are the key properties of [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] docosa-7,10,13,16-tetraenoate?
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] docosa-7,10,13,16-tetraenoate has a molecular weight of 645.02 g/mol, XLogP of 11.84, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 162822255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).