[4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate

C68H108O6 — CID 173073065

IUPAC[4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc(C=Cc2cc(OC(=O)CCCCCCC/C=C\CCCCCCCC)cc(OC(=O)CCCCCCC/C=C\CCCCCCCC)c2)cc1
InChIInChI=1S/C68H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-66(69)72-63-56-54-61(55-57-63)52-53-62-58-64(73-67(70)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-65(59-62)74-68(71)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,52-60H,4-24,31-51H2,1-3H3/b28-25-,29-26-,30-27-,53-52?
InChIKeyBJNBNRCDRMCVCE-KFHCJNPASA-N
MW1021.61 g/mol
LogP21.69
Rot. Bonds50

About [4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate

[4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate (PubChem CID 173073065) has the molecular formula C68H108O6 and a molecular weight of 1021.61 g/mol. Its IUPAC name is [4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate
PubChem CID173073065
Molecular FormulaC68H108O6
Molecular Weight1021.61 g/mol
Exact Mass1020.81
IUPAC Name[4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc(C=Cc2cc(OC(=O)CCCCCCC/C=C\CCCCCCCC)cc(OC(=O)CCCCCCC/C=C\CCCCCCCC)c2)cc1
InChIInChI=1S/C68H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-66(69)72-63-56-54-61(55-57-63)52-53-62-58-64(73-67(70)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-65(59-62)74-68(71)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,52-60H,4-24,31-51H2,1-3H3/b28-25-,29-26-,30-27-,53-52?
InChIKeyBJNBNRCDRMCVCE-KFHCJNPASA-N
XLogP21.69
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.61
LogP ≤ 521.69
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

[4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate
CID 68910734
[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate
CID 68913486
(3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate
CID 123217724
2-[4-[(E)-2-[3,5-di(decanoyloxy)phenyl]ethenyl]phenyl]decanoic acid
CID 175007631
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
(4-formylphenyl) hexanoate
CID 3084911
2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate
CID 10218921
4-triacont-4-enoyloxybenzenesulfonic acid
CID 56612759
4-tridec-4-enoyloxybenzenesulfonic acid
CID 56624036
4-pentacos-4-enoyloxybenzenesulfonic acid
CID 56613888
(4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate
CID 68852300
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate?
The IUPAC name of [4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate (CID 173073065) is [4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate?
The canonical SMILES for [4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc(C=Cc2cc(OC(=O)CCCCCCC/C=C\CCCCCCCC)cc(OC(=O)CCCCCCC/C=C\CCCCCCCC)c2)cc1.
What is the InChIKey of [4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate?
The InChIKey is BJNBNRCDRMCVCE-KFHCJNPASA-N. The full InChI is InChI=1S/C68H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-66(69)72-63-56-54-61(55-57-63)52-53-62-58-64(73-67(70)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-65(59-62)74-68(71)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,52-60H,4-24,31-51H2,1-3H3/b28-25-,29-26-,30-27-,53-52?.
What are the key properties of [4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate?
[4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate has a molecular weight of 1021.61 g/mol, XLogP of 21.69, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 173073065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).