[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate

C66H84O15 — CID 23355747

IUPAC[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
SMILESC=CC(=O)OCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCOC(=O)C=C)cc3)c(OC(=O)c3ccc(OCCCCCCCCCCOC(=O)C=C)cc3)c2)cc1
InChIInChI=1S/C66H84O15/c1-4-61(67)76-48-28-22-16-10-7-13-19-25-45-73-55-37-31-52(32-38-55)64(70)79-58-43-44-59(80-65(71)53-33-39-56(40-34-53)74-46-26-20-14-8-11-17-23-29-49-77-62(68)5-2)60(51-58)81-66(72)54-35-41-57(42-36-54)75-47-27-21-15-9-12-18-24-30-50-78-63(69)6-3/h4-6,31-44,51H,1-3,7-30,45-50H2
InChIKeyHSXBZNHNNPLBFF-UHFFFAOYSA-N
MW1117.38 g/mol
LogP15.03
Rot. Bonds45

About [3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate

[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate (PubChem CID 23355747) has the molecular formula C66H84O15 and a molecular weight of 1117.38 g/mol. Its IUPAC name is [3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate.

Molecular Properties

Compound Name[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
PubChem CID23355747
Molecular FormulaC66H84O15
Molecular Weight1117.38 g/mol
Exact Mass1116.58
IUPAC Name[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
SMILESC=CC(=O)OCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCOC(=O)C=C)cc3)c(OC(=O)c3ccc(OCCCCCCCCCCOC(=O)C=C)cc3)c2)cc1
InChIInChI=1S/C66H84O15/c1-4-61(67)76-48-28-22-16-10-7-13-19-25-45-73-55-37-31-52(32-38-55)64(70)79-58-43-44-59(80-65(71)53-33-39-56(40-34-53)74-46-26-20-14-8-11-17-23-29-49-77-62(68)5-2)60(51-58)81-66(72)54-35-41-57(42-36-54)75-47-27-21-15-9-12-18-24-30-50-78-63(69)6-3/h4-6,31-44,51H,1-3,7-30,45-50H2
InChIKeyHSXBZNHNNPLBFF-UHFFFAOYSA-N
XLogP15.03
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds45
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.38
LogP ≤ 515.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate with MolForge

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Related Compounds

[4-[4-chloro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 18979586
6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751
[3-[10-[2,5-bis[[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy]phenyl]decyl]-4-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxyphenyl] 4-(7-prop-2-enoyloxyheptoxy)benzoate
CID 23374048
[3-[8-[2,5-bis[[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy]phenyl]octyl]-4-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxyphenyl] 4-(7-prop-2-enoyloxyheptoxy)benzoate
CID 23374046
[3-[7-[2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]phenyl]heptyl]-4-[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 23374057
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 59181112
[3-formyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 134352407
[4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 18979510
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086

Frequently Asked Questions

What is the IUPAC name of [3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate?
The IUPAC name of [3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate (CID 23355747) is [3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate.
What is the SMILES notation for [3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate?
The canonical SMILES for [3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate is C=CC(=O)OCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCOC(=O)C=C)cc3)c(OC(=O)c3ccc(OCCCCCCCCCCOC(=O)C=C)cc3)c2)cc1.
What is the InChIKey of [3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate?
The InChIKey is HSXBZNHNNPLBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H84O15/c1-4-61(67)76-48-28-22-16-10-7-13-19-25-45-73-55-37-31-52(32-38-55)64(70)79-58-43-44-59(80-65(71)53-33-39-56(40-34-53)74-46-26-20-14-8-11-17-23-29-49-77-62(68)5-2)60(51-58)81-66(72)54-35-41-57(42-36-54)75-47-27-21-15-9-12-18-24-30-50-78-63(69)6-3/h4-6,31-44,51H,1-3,7-30,45-50H2.
What are the key properties of [3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate?
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate has a molecular weight of 1117.38 g/mol, XLogP of 15.03, 45 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate is sourced from PubChem (CID 23355747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).