[2-[(E)-henicos-9-enoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate

C62H94O6 — CID 134729181

IUPAC[2-[(E)-henicos-9-enoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate
SMILESCC/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COC(=O)CCC/C=C/C=C/C=C/C=C/C=C/CC)OC(=O)CCCCCCC/C=C/CCCCCCCCCCC
InChIInChI=1S/C62H94O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h7,9-10,12-13,15-16,18-19,21-22,24-25,27,29,31-37,39-40,42,45,59H,4-6,8,11,14,17,20,23,26,28,30,38,41,43-44,46-58H2,1-3H3/b10-7+,12-9+,16-13+,18-15+,22-19+,24-21+,27-25+,31-29+,34-33+,35-32+,39-36+,40-37+,45-42+
InChIKeyFEOAZNJCLOVOJN-RPWWWPMMSA-N
MW935.43 g/mol
LogP17.81
Rot. Bonds45

About [2-[(E)-henicos-9-enoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate

[2-[(E)-henicos-9-enoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate (PubChem CID 134729181) has the molecular formula C62H94O6 and a molecular weight of 935.43 g/mol. Its IUPAC name is [2-[(E)-henicos-9-enoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate.

Molecular Properties

Compound Name[2-[(E)-henicos-9-enoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate
PubChem CID134729181
Molecular FormulaC62H94O6
Molecular Weight935.43 g/mol
Exact Mass934.71
IUPAC Name[2-[(E)-henicos-9-enoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate
SMILESCC/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COC(=O)CCC/C=C/C=C/C=C/C=C/C=C/CC)OC(=O)CCCCCCC/C=C/CCCCCCCCCCC
InChIInChI=1S/C62H94O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h7,9-10,12-13,15-16,18-19,21-22,24-25,27,29,31-37,39-40,42,45,59H,4-6,8,11,14,17,20,23,26,28,30,38,41,43-44,46-58H2,1-3H3/b10-7+,12-9+,16-13+,18-15+,22-19+,24-21+,27-25+,31-29+,34-33+,35-32+,39-36+,40-37+,45-42+
InChIKeyFEOAZNJCLOVOJN-RPWWWPMMSA-N
XLogP17.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.43
LogP ≤ 517.81
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [2-[(E)-henicos-9-enoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate with MolForge

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Related Compounds

[3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] nonadecanoate
CID 138137262
[3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] heptadecanoate
CID 138130340
[3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-octadecanoyloxypropyl] (E)-icos-11-enoate
CID 134719530
[3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-nonadecanoyloxypropyl] (Z)-icos-11-enoate
CID 138192295
[3-[(Z)-dodec-5-enoyl]oxy-2-pentadecanoyloxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate
CID 138156130
[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (E)-henicos-9-enoate
CID 134749833
[3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate
CID 138135956
[3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (Z)-docos-11-enoate
CID 138216081
[3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate
CID 138190810
[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] icosanoate
CID 134720638
[3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-nonadecanoyloxypropyl] (E)-icos-11-enoate
CID 134743333
[3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (Z)-docos-11-enoate
CID 138305522

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-henicos-9-enoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate?
The IUPAC name of [2-[(E)-henicos-9-enoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate (CID 134729181) is [2-[(E)-henicos-9-enoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate.
What is the SMILES notation for [2-[(E)-henicos-9-enoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate?
The canonical SMILES for [2-[(E)-henicos-9-enoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate is CC/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COC(=O)CCC/C=C/C=C/C=C/C=C/C=C/CC)OC(=O)CCCCCCC/C=C/CCCCCCCCCCC.
What is the InChIKey of [2-[(E)-henicos-9-enoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate?
The InChIKey is FEOAZNJCLOVOJN-RPWWWPMMSA-N. The full InChI is InChI=1S/C62H94O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h7,9-10,12-13,15-16,18-19,21-22,24-25,27,29,31-37,39-40,42,45,59H,4-6,8,11,14,17,20,23,26,28,30,38,41,43-44,46-58H2,1-3H3/b10-7+,12-9+,16-13+,18-15+,22-19+,24-21+,27-25+,31-29+,34-33+,35-32+,39-36+,40-37+,45-42+.
What are the key properties of [2-[(E)-henicos-9-enoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate?
[2-[(E)-henicos-9-enoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate has a molecular weight of 935.43 g/mol, XLogP of 17.81, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-henicos-9-enoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate is sourced from PubChem (CID 134729181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).