(2-tetradecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate

C46H82O6 — CID 138312817

IUPAC(2-tetradecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate
SMILESCC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C46H82O6/c1-4-7-10-13-16-19-22-23-25-27-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-21-18-15-12-9-6-3)52-46(49)40-37-34-31-28-24-20-17-14-11-8-5-2/h7,10,13,16,19,22,43H,4-6,8-9,11-12,14-15,17-18,20-21,23-42H2,1-3H3/b10-7-,16-13-,22-19-
InChIKeyZHDDNXUWLUVEMC-AAPVPQQHSA-N
MW731.16 g/mol
LogP13.81
Rot. Bonds39

About (2-tetradecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate

(2-tetradecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate (PubChem CID 138312817) has the molecular formula C46H82O6 and a molecular weight of 731.16 g/mol. Its IUPAC name is (2-tetradecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate.

Molecular Properties

Compound Name(2-tetradecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate
PubChem CID138312817
Molecular FormulaC46H82O6
Molecular Weight731.16 g/mol
Exact Mass730.61
IUPAC Name(2-tetradecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate
SMILESCC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C46H82O6/c1-4-7-10-13-16-19-22-23-25-27-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-21-18-15-12-9-6-3)52-46(49)40-37-34-31-28-24-20-17-14-11-8-5-2/h7,10,13,16,19,22,43H,4-6,8-9,11-12,14-15,17-18,20-21,23-42H2,1-3H3/b10-7-,16-13-,22-19-
InChIKeyZHDDNXUWLUVEMC-AAPVPQQHSA-N
XLogP13.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.16
LogP ≤ 513.81
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-octadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] octadecanoate
CID 138190744
[2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentadecanoyloxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate
CID 138242031
[3-hexadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] nonadecanoate
CID 138174082
[2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-tridecanoyloxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate
CID 138241052
[2-nonadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] henicosanoate
CID 138144444
[3-heptadecanoyloxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate
CID 138288178
[2-heptadecanoyloxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] nonadecanoate
CID 134773088
[1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-octadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate
CID 138209773
[1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate
CID 138229749
(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate
CID 138194135
[2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate
CID 138162427
[3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate
CID 138192046

Frequently Asked Questions

What is the IUPAC name of (2-tetradecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate?
The IUPAC name of (2-tetradecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate (CID 138312817) is (2-tetradecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate.
What is the SMILES notation for (2-tetradecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate?
The canonical SMILES for (2-tetradecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate is CC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of (2-tetradecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate?
The InChIKey is ZHDDNXUWLUVEMC-AAPVPQQHSA-N. The full InChI is InChI=1S/C46H82O6/c1-4-7-10-13-16-19-22-23-25-27-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-21-18-15-12-9-6-3)52-46(49)40-37-34-31-28-24-20-17-14-11-8-5-2/h7,10,13,16,19,22,43H,4-6,8-9,11-12,14-15,17-18,20-21,23-42H2,1-3H3/b10-7-,16-13-,22-19-.
What are the key properties of (2-tetradecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate?
(2-tetradecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate has a molecular weight of 731.16 g/mol, XLogP of 13.81, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tetradecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate is sourced from PubChem (CID 138312817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).