[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-5,8,11-trienoate

C38H68O5 — CID 162807468

IUPAC[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-5,8,11-trienoate
SMILESCCCCCCCCC=CCC=CCC=CCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C38H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(40)42-35-36(34-39)43-38(41)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h17-18,20-21,24,26,36,39H,3-16,19,22-23,25,27-35H2,1-2H3/t36-/m0/s1
InChIKeyKXYFPUGPNWXJSL-BHVANESWSA-N
MW604.96 g/mol
LogP10.89
Rot. Bonds32

About [(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-5,8,11-trienoate

[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-5,8,11-trienoate (PubChem CID 162807468) has the molecular formula C38H68O5 and a molecular weight of 604.96 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-5,8,11-trienoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-5,8,11-trienoate
PubChem CID162807468
Molecular FormulaC38H68O5
Molecular Weight604.96 g/mol
Exact Mass604.51
IUPAC Name[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-5,8,11-trienoate
SMILESCCCCCCCCC=CCC=CCC=CCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C38H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(40)42-35-36(34-39)43-38(41)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h17-18,20-21,24,26,36,39H,3-16,19,22-23,25,27-35H2,1-2H3/t36-/m0/s1
InChIKeyKXYFPUGPNWXJSL-BHVANESWSA-N
XLogP10.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.96
LogP ≤ 510.89
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-pentadecanoyloxypropyl] icosa-5,8,11-trienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CID 53478233
[(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate
CID 53478251
[(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate
CID 134748567
[(2S)-1-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate
CID 134747034
[(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
CID 134773661
[(2S)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-hydroxypropan-2-yl] (E)-hexacos-5-enoate
CID 134739181
[(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
CID 134726829
[(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CID 53477958
[(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] pentacosanoate
CID 134778521
[(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 134747558
(3-hydroxy-2-icosa-5,8,11,14-tetraenoyloxypropyl) icosa-8,11,14-trienoate
CID 85034197
[(2S)-3-hydroxy-2-[(E)-tetracos-15-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
CID 134752660

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-5,8,11-trienoate?
The IUPAC name of [(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-5,8,11-trienoate (CID 162807468) is [(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-5,8,11-trienoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-5,8,11-trienoate?
The canonical SMILES for [(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-5,8,11-trienoate is CCCCCCCCC=CCC=CCC=CCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-5,8,11-trienoate?
The InChIKey is KXYFPUGPNWXJSL-BHVANESWSA-N. The full InChI is InChI=1S/C38H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(40)42-35-36(34-39)43-38(41)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h17-18,20-21,24,26,36,39H,3-16,19,22-23,25,27-35H2,1-2H3/t36-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-5,8,11-trienoate?
[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-5,8,11-trienoate has a molecular weight of 604.96 g/mol, XLogP of 10.89, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-5,8,11-trienoate is sourced from PubChem (CID 162807468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).