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

C57H106O6 — CID 138132840

IUPAC(2-nonadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate
SMILESCCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-24-26-28-29-30-32-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-31-27-25-23-20-17-14-11-8-5-2/h16,19,22,24,54H,4-15,17-18,20-21,23,25-53H2,1-3H3/b19-16-,24-22-
InChIKeyCBAIMZJMFLHVAK-TXMPEXPYSA-N
MW887.47 g/mol
LogP18.32
Rot. Bonds51

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

(2-nonadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate (PubChem CID 138132840) has the molecular formula C57H106O6 and a molecular weight of 887.47 g/mol. Its IUPAC name is (2-nonadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate.

Molecular Properties

Compound Name(2-nonadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate
PubChem CID138132840
Molecular FormulaC57H106O6
Molecular Weight887.47 g/mol
Exact Mass886.80
IUPAC Name(2-nonadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate
SMILESCCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-24-26-28-29-30-32-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-31-27-25-23-20-17-14-11-8-5-2/h16,19,22,24,54H,4-15,17-18,20-21,23,25-53H2,1-3H3/b19-16-,24-22-
InChIKeyCBAIMZJMFLHVAK-TXMPEXPYSA-N
XLogP18.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.47
LogP ≤ 518.32
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-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate
CID 138285622
(2-pentadecanoyloxy-3-tetradecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate
CID 138264705
[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-nonadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate?
The IUPAC name of (2-nonadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate (CID 138132840) is (2-nonadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate.
What is the SMILES notation for (2-nonadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate?
The canonical SMILES for (2-nonadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate is CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of (2-nonadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate?
The InChIKey is CBAIMZJMFLHVAK-TXMPEXPYSA-N. The full InChI is InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-24-26-28-29-30-32-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-31-27-25-23-20-17-14-11-8-5-2/h16,19,22,24,54H,4-15,17-18,20-21,23,25-53H2,1-3H3/b19-16-,24-22-.
What are the key properties of (2-nonadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate?
(2-nonadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate has a molecular weight of 887.47 g/mol, XLogP of 18.32, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nonadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate is sourced from PubChem (CID 138132840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).