(2-hexadecanoyloxy-3-pentadecanoyloxypropyl) octadec-4-enoate

C52H98O6 — CID 132993245

IUPAC(2-hexadecanoyloxy-3-pentadecanoyloxypropyl) octadec-4-enoate
SMILESCCCCCCCCCCCCCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h36,39,49H,4-35,37-38,40-48H2,1-3H3
InChIKeyUOKYBFHTUSDWJW-UHFFFAOYSA-N
MW819.35 g/mol
LogP16.59
Rot. Bonds47

About (2-hexadecanoyloxy-3-pentadecanoyloxypropyl) octadec-4-enoate

(2-hexadecanoyloxy-3-pentadecanoyloxypropyl) octadec-4-enoate (PubChem CID 132993245) has the molecular formula C52H98O6 and a molecular weight of 819.35 g/mol. Its IUPAC name is (2-hexadecanoyloxy-3-pentadecanoyloxypropyl) octadec-4-enoate.

Molecular Properties

Compound Name(2-hexadecanoyloxy-3-pentadecanoyloxypropyl) octadec-4-enoate
PubChem CID132993245
Molecular FormulaC52H98O6
Molecular Weight819.35 g/mol
Exact Mass818.74
IUPAC Name(2-hexadecanoyloxy-3-pentadecanoyloxypropyl) octadec-4-enoate
SMILESCCCCCCCCCCCCCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h36,39,49H,4-35,37-38,40-48H2,1-3H3
InChIKeyUOKYBFHTUSDWJW-UHFFFAOYSA-N
XLogP16.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.35
LogP ≤ 516.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3-di(dodecanoyloxy)propyl (Z)-octadec-4-enoate
CID 134730856
[2-[(Z)-octadec-4-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-4-enoate
CID 134735652
2,3-di(octadec-4-enoyloxy)propyl octadecanoate
CID 132993235
2,3-bis[[(Z)-octadec-4-enoyl]oxy]propyl octadecanoate
CID 134735326
2,3-di(hexadecanoyloxy)propyl (Z)-octadec-4-enoate
CID 134725635
[(2S)-3-[(Z)-icos-11-enoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate
CID 131757878
[3-hexadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 138227544
2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl octadecanoate
CID 138178350
[2-[(Z)-hexacos-15-enoyl]oxy-3-hexadecanoyloxypropyl] heptacosanoate
CID 165306239
[2-[(Z)-nonadec-9-enoyl]oxy-3-tridecanoyloxypropyl] docosanoate
CID 138271352
[(2R)-2,3-di(nonadecanoyloxy)propyl] (E)-icos-11-enoate
CID 134726746
[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-docos-13-enoate
CID 131759438

Frequently Asked Questions

What is the IUPAC name of (2-hexadecanoyloxy-3-pentadecanoyloxypropyl) octadec-4-enoate?
The IUPAC name of (2-hexadecanoyloxy-3-pentadecanoyloxypropyl) octadec-4-enoate (CID 132993245) is (2-hexadecanoyloxy-3-pentadecanoyloxypropyl) octadec-4-enoate.
What is the SMILES notation for (2-hexadecanoyloxy-3-pentadecanoyloxypropyl) octadec-4-enoate?
The canonical SMILES for (2-hexadecanoyloxy-3-pentadecanoyloxypropyl) octadec-4-enoate is CCCCCCCCCCCCCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (2-hexadecanoyloxy-3-pentadecanoyloxypropyl) octadec-4-enoate?
The InChIKey is UOKYBFHTUSDWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h36,39,49H,4-35,37-38,40-48H2,1-3H3.
What are the key properties of (2-hexadecanoyloxy-3-pentadecanoyloxypropyl) octadec-4-enoate?
(2-hexadecanoyloxy-3-pentadecanoyloxypropyl) octadec-4-enoate has a molecular weight of 819.35 g/mol, XLogP of 16.59, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexadecanoyloxy-3-pentadecanoyloxypropyl) octadec-4-enoate is sourced from PubChem (CID 132993245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).