(2-pentadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate

C53H98O6 — CID 138285622

IUPAC(2-pentadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate
SMILESCCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-32-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-31-23-20-17-14-11-8-5-2/h16,19,22,24,50H,4-15,17-18,20-21,23,25-49H2,1-3H3/b19-16-,24-22-
InChIKeyWAHMGXATLVFAGL-TXMPEXPYSA-N
MW831.36 g/mol
LogP16.76
Rot. Bonds47

About (2-pentadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate

(2-pentadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate (PubChem CID 138285622) has the molecular formula C53H98O6 and a molecular weight of 831.36 g/mol. Its IUPAC name is (2-pentadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate.

Molecular Properties

Compound Name(2-pentadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate
PubChem CID138285622
Molecular FormulaC53H98O6
Molecular Weight831.36 g/mol
Exact Mass830.74
IUPAC Name(2-pentadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate
SMILESCCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-32-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-31-23-20-17-14-11-8-5-2/h16,19,22,24,50H,4-15,17-18,20-21,23,25-49H2,1-3H3/b19-16-,24-22-
InChIKeyWAHMGXATLVFAGL-TXMPEXPYSA-N
XLogP16.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.36
LogP ≤ 516.76
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2,3-di(icosanoyloxy)propyl (9Z,11Z)-henicosa-9,11-dienoate
CID 138157149
[2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-nonadecanoyloxypropyl] docosanoate
CID 138170881
[2-henicosanoyloxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate
CID 138248136
[2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] henicosanoate
CID 138180619
[1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-heptadecanoyloxypropan-2-yl] docosanoate
CID 138243700
(2-pentadecanoyloxy-3-tetradecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate
CID 138264705
(2-nonadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate
CID 138132840
[2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate
CID 138193590
[1-dodecanoyloxy-3-[(9Z,11Z)-henicosa-9,11-dienoyl]oxypropan-2-yl] henicosanoate
CID 138237782
[2-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-nonadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate
CID 138263524
2,3-bis[[(14Z,16Z)-docosa-14,16-dienoyl]oxy]propyl docosanoate
CID 138201960
[3-hexadecanoyloxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate
CID 138303643

Frequently Asked Questions

What is the IUPAC name of (2-pentadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate?
The IUPAC name of (2-pentadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate (CID 138285622) is (2-pentadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate.
What is the SMILES notation for (2-pentadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate?
The canonical SMILES for (2-pentadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate is CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of (2-pentadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate?
The InChIKey is WAHMGXATLVFAGL-TXMPEXPYSA-N. The full InChI is InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-32-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-31-23-20-17-14-11-8-5-2/h16,19,22,24,50H,4-15,17-18,20-21,23,25-49H2,1-3H3/b19-16-,24-22-.
What are the key properties of (2-pentadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate?
(2-pentadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate has a molecular weight of 831.36 g/mol, XLogP of 16.76, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pentadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate is sourced from PubChem (CID 138285622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).