[(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] octadeca-9,12,15-trienoate

C36H64O5 — CID 163084885

IUPAC[(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] octadeca-9,12,15-trienoate
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C36H64O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(39)41-34(32-37)33-40-35(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,34,37H,3-4,6,8-10,12,14-16,19-33H2,1-2H3/t34-/m0/s1
InChIKeyUARHXHPRJDJCKE-UMSFTDKQSA-N
MW576.90 g/mol
LogP10.11
Rot. Bonds30

About [(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] octadeca-9,12,15-trienoate

[(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] octadeca-9,12,15-trienoate (PubChem CID 163084885) has the molecular formula C36H64O5 and a molecular weight of 576.90 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] octadeca-9,12,15-trienoate
PubChem CID163084885
Molecular FormulaC36H64O5
Molecular Weight576.90 g/mol
Exact Mass576.48
IUPAC Name[(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] octadeca-9,12,15-trienoate
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C36H64O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(39)41-34(32-37)33-40-35(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,34,37H,3-4,6,8-10,12,14-16,19-33H2,1-2H3/t34-/m0/s1
InChIKeyUARHXHPRJDJCKE-UMSFTDKQSA-N
XLogP10.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.90
LogP ≤ 510.11
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

(1-hentetracontanoyloxy-3-hydroxypropan-2-yl) (23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoate
CID 164509437
[(2S)-1-hydroxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (E)-octadec-11-enoate
CID 134760594
[(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hydroxypropyl] (E)-tetracos-15-enoate
CID 134781400
[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
CID 53478310
[1-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-3-hydroxypropan-2-yl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate
CID 164504561
[3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptacosanoate
CID 138181007
[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hydroxypropyl] hexacosanoate
CID 138153776
[(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 53478148
[(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] docos-13-enoate
CID 162875490
[1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropan-2-yl] (17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-17,20,23,26,29,32,35-heptaenoate
CID 164501372
[3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] heptacosanoate
CID 138238107
[(2S)-1-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] icosanoate
CID 53478168

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] octadeca-9,12,15-trienoate?
The IUPAC name of [(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] octadeca-9,12,15-trienoate (CID 163084885) is [(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] octadeca-9,12,15-trienoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] octadeca-9,12,15-trienoate?
The canonical SMILES for [(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] octadeca-9,12,15-trienoate is CCC=CCC=CCC=CCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] octadeca-9,12,15-trienoate?
The InChIKey is UARHXHPRJDJCKE-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H64O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(39)41-34(32-37)33-40-35(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,34,37H,3-4,6,8-10,12,14-16,19-33H2,1-2H3/t34-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] octadeca-9,12,15-trienoate?
[(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] octadeca-9,12,15-trienoate has a molecular weight of 576.90 g/mol, XLogP of 10.11, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] octadeca-9,12,15-trienoate is sourced from PubChem (CID 163084885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).