(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-2,4-dienoate

C37H68O5 — CID 71327547

IUPAC(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-2,4-dienoate
SMILESCCCCCCCCCCCCCC=CC=CC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,30,32,35,38H,3-25,27,29,31,33-34H2,1-2H3
InChIKeyMRLBQSHGKMTYCE-UHFFFAOYSA-N
MW592.95 g/mol
LogP10.73
Rot. Bonds32

About (3-hexadecanoyloxy-2-hydroxypropyl) octadeca-2,4-dienoate

(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-2,4-dienoate (PubChem CID 71327547) has the molecular formula C37H68O5 and a molecular weight of 592.95 g/mol. Its IUPAC name is (3-hexadecanoyloxy-2-hydroxypropyl) octadeca-2,4-dienoate.

Molecular Properties

Compound Name(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-2,4-dienoate
PubChem CID71327547
Molecular FormulaC37H68O5
Molecular Weight592.95 g/mol
Exact Mass592.51
IUPAC Name(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-2,4-dienoate
SMILESCCCCCCCCCCCCCC=CC=CC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,30,32,35,38H,3-25,27,29,31,33-34H2,1-2H3
InChIKeyMRLBQSHGKMTYCE-UHFFFAOYSA-N
XLogP10.73
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.95
LogP ≤ 510.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
CID 157003817
2,3-di(hexadecanoyloxy)propyl icosa-2,4,6,8,10-pentaenoate
CID 86187771
(3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate
CID 5363257
[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
CID 24802520
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893
[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate
CID 131801742
[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (E)-octadec-9-enoate
CID 124524475
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (Z)-icos-11-enoate
CID 131801762
[(2S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-docos-13-enoate
CID 131801890
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate
CID 131801909
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (Z)-hexadec-7-enoate
CID 131801715

Frequently Asked Questions

What is the IUPAC name of (3-hexadecanoyloxy-2-hydroxypropyl) octadeca-2,4-dienoate?
The IUPAC name of (3-hexadecanoyloxy-2-hydroxypropyl) octadeca-2,4-dienoate (CID 71327547) is (3-hexadecanoyloxy-2-hydroxypropyl) octadeca-2,4-dienoate.
What is the SMILES notation for (3-hexadecanoyloxy-2-hydroxypropyl) octadeca-2,4-dienoate?
The canonical SMILES for (3-hexadecanoyloxy-2-hydroxypropyl) octadeca-2,4-dienoate is CCCCCCCCCCCCCC=CC=CC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (3-hexadecanoyloxy-2-hydroxypropyl) octadeca-2,4-dienoate?
The InChIKey is MRLBQSHGKMTYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,30,32,35,38H,3-25,27,29,31,33-34H2,1-2H3.
What are the key properties of (3-hexadecanoyloxy-2-hydroxypropyl) octadeca-2,4-dienoate?
(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-2,4-dienoate has a molecular weight of 592.95 g/mol, XLogP of 10.73, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecanoyloxy-2-hydroxypropyl) octadeca-2,4-dienoate is sourced from PubChem (CID 71327547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).