2-[3,4-bis[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy]phenyl]ethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

C68H94O6 — CID 21044050

IUPAC2-[3,4-bis[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy]phenyl]ethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCCc1ccc(OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)c(OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)c1
InChIInChI=1S/C68H94O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-66(69)72-61-60-63-58-59-64(73-67(70)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)65(62-63)74-68(71)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h7-12,16-21,25-30,34-39,43-48,58-59,62H,4-6,13-15,22-24,31-33,40-42,49-57,60-61H2,1-3H3/b10-7+,11-8+,12-9+,19-16+,20-17+,21-18+,28-25+,29-26+,30-27+,37-34+,38-35+,39-36+,46-43+,47-44+,48-45+
InChIKeyJPVBNYGDGFUSKI-OFWVYSAVSA-N
MW1007.49 g/mol
LogP19.35
Rot. Bonds44

About 2-[3,4-bis[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy]phenyl]ethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

2-[3,4-bis[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy]phenyl]ethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 21044050) has the molecular formula C68H94O6 and a molecular weight of 1007.49 g/mol. Its IUPAC name is 2-[3,4-bis[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy]phenyl]ethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name2-[3,4-bis[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy]phenyl]ethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
PubChem CID21044050
Molecular FormulaC68H94O6
Molecular Weight1007.49 g/mol
Exact Mass1006.71
IUPAC Name2-[3,4-bis[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy]phenyl]ethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCCc1ccc(OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)c(OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)c1
InChIInChI=1S/C68H94O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-66(69)72-61-60-63-58-59-64(73-67(70)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)65(62-63)74-68(71)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h7-12,16-21,25-30,34-39,43-48,58-59,62H,4-6,13-15,22-24,31-33,40-42,49-57,60-61H2,1-3H3/b10-7+,11-8+,12-9+,19-16+,20-17+,21-18+,28-25+,29-26+,30-27+,37-34+,38-35+,39-36+,46-43+,47-44+,48-45+
InChIKeyJPVBNYGDGFUSKI-OFWVYSAVSA-N
XLogP19.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.49
LogP ≤ 519.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3,4-bis[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy]phenyl]ethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate with MolForge

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Related Compounds

3-(3,4-dihydroxyphenyl)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 11282406
ethyl (5Z,8Z,11E,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 169439998
ethyl (5Z,8E,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 172866485
(2-methoxy-4-prop-2-enylphenyl) (Z)-non-5-enoate
CID 140764178
(4-decyl-2-pentanoyloxyphenyl) pentanoate
CID 90024332
methyl (5E,8E)-undeca-5,8-dienoate
CID 102118348
2-propan-2-yloxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87552870
(2-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropyl) icosa-5,8,11,14,17-pentaenoate
CID 54339551
2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87552666
(4-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670
[2-[(Z)-octadec-9-enoyl]oxy-4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]phenyl] (Z)-octadec-9-enoate
CID 11343580
tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate
CID 154134674

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy]phenyl]ethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of 2-[3,4-bis[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy]phenyl]ethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate (CID 21044050) is 2-[3,4-bis[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy]phenyl]ethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for 2-[3,4-bis[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy]phenyl]ethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for 2-[3,4-bis[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy]phenyl]ethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCCc1ccc(OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)c(OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)c1.
What is the InChIKey of 2-[3,4-bis[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy]phenyl]ethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?
The InChIKey is JPVBNYGDGFUSKI-OFWVYSAVSA-N. The full InChI is InChI=1S/C68H94O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-66(69)72-61-60-63-58-59-64(73-67(70)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)65(62-63)74-68(71)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h7-12,16-21,25-30,34-39,43-48,58-59,62H,4-6,13-15,22-24,31-33,40-42,49-57,60-61H2,1-3H3/b10-7+,11-8+,12-9+,19-16+,20-17+,21-18+,28-25+,29-26+,30-27+,37-34+,38-35+,39-36+,46-43+,47-44+,48-45+.
What are the key properties of 2-[3,4-bis[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy]phenyl]ethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?
2-[3,4-bis[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy]phenyl]ethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 1007.49 g/mol, XLogP of 19.35, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy]phenyl]ethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 21044050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).