4-[[4-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxybutyl-dimethylsilyl]oxy-dimethylsilyl]butyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate

C90H110O25Si2 — CID 22706749

IUPAC4-[[4-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxybutyl-dimethylsilyl]oxy-dimethylsilyl]butyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c(C(=O)OCCCC[Si](C)(C)O[Si](C)(C)CCCCOC(=O)c3cc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)ccc3OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c2)cc1
InChIInChI=1S/C90H110O25Si2/c1-9-81(91)105-57-25-17-13-21-53-101-71-41-33-67(34-42-71)85(95)111-75-49-51-79(113-87(97)69-37-45-73(46-38-69)103-55-23-15-19-27-59-107-83(93)11-3)77(65-75)89(99)109-61-29-31-63-116(5,6)115-117(7,8)64-32-30-62-110-90(100)78-66-76(112-86(96)68-35-43-72(44-36-68)102-54-22-14-18-26-58-106-82(92)10-2)50-52-80(78)114-88(98)70-39-47-74(48-40-70)104-56-24-16-20-28-60-108-84(94)12-4/h9-12,33-52,65-66H,1-4,13-32,53-64H2,5-8H3
InChIKeyCTDMOJBYWSYBKO-UHFFFAOYSA-N
MW1648.02 g/mol
LogP18.24
Rot. Bonds58

About 4-[[4-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxybutyl-dimethylsilyl]oxy-dimethylsilyl]butyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate

4-[[4-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxybutyl-dimethylsilyl]oxy-dimethylsilyl]butyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate (PubChem CID 22706749) has the molecular formula C90H110O25Si2 and a molecular weight of 1648.02 g/mol. Its IUPAC name is 4-[[4-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxybutyl-dimethylsilyl]oxy-dimethylsilyl]butyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate.

Molecular Properties

Compound Name4-[[4-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxybutyl-dimethylsilyl]oxy-dimethylsilyl]butyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate
PubChem CID22706749
Molecular FormulaC90H110O25Si2
Molecular Weight1648.02 g/mol
Exact Mass1646.69
IUPAC Name4-[[4-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxybutyl-dimethylsilyl]oxy-dimethylsilyl]butyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c(C(=O)OCCCC[Si](C)(C)O[Si](C)(C)CCCCOC(=O)c3cc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)ccc3OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c2)cc1
InChIInChI=1S/C90H110O25Si2/c1-9-81(91)105-57-25-17-13-21-53-101-71-41-33-67(34-42-71)85(95)111-75-49-51-79(113-87(97)69-37-45-73(46-38-69)103-55-23-15-19-27-59-107-83(93)11-3)77(65-75)89(99)109-61-29-31-63-116(5,6)115-117(7,8)64-32-30-62-110-90(100)78-66-76(112-86(96)68-35-43-72(44-36-68)102-54-22-14-18-26-58-106-82(92)10-2)50-52-80(78)114-88(98)70-39-47-74(48-40-70)104-56-24-16-20-28-60-108-84(94)12-4/h9-12,33-52,65-66H,1-4,13-32,53-64H2,5-8H3
InChIKeyCTDMOJBYWSYBKO-UHFFFAOYSA-N
XLogP18.24
TPSA309.15 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds58
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001648.02
LogP ≤ 518.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 4-[[4-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxybutyl-dimethylsilyl]oxy-dimethylsilyl]butyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate with MolForge

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Related Compounds

pentyl 2,5-bis[[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]benzoyl]oxy]benzoate
CID 20734021
6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751
2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
CID 54207416
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate
CID 23355754
[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate
CID 23355783
8-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxyoctyl furan-2-carboxylate
CID 54467593
buta-1,3-diene;4-methoxybutyl 5-(4-methoxybenzoyl)oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 144909809
methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 167242789
methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 154605424
[3-[4-[[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]amino]butylcarbamoyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 87163834
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxybutyl-dimethylsilyl]oxy-dimethylsilyl]butyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate?
The IUPAC name of 4-[[4-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxybutyl-dimethylsilyl]oxy-dimethylsilyl]butyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate (CID 22706749) is 4-[[4-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxybutyl-dimethylsilyl]oxy-dimethylsilyl]butyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate.
What is the SMILES notation for 4-[[4-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxybutyl-dimethylsilyl]oxy-dimethylsilyl]butyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate?
The canonical SMILES for 4-[[4-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxybutyl-dimethylsilyl]oxy-dimethylsilyl]butyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c(C(=O)OCCCC[Si](C)(C)O[Si](C)(C)CCCCOC(=O)c3cc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)ccc3OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c2)cc1.
What is the InChIKey of 4-[[4-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxybutyl-dimethylsilyl]oxy-dimethylsilyl]butyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate?
The InChIKey is CTDMOJBYWSYBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H110O25Si2/c1-9-81(91)105-57-25-17-13-21-53-101-71-41-33-67(34-42-71)85(95)111-75-49-51-79(113-87(97)69-37-45-73(46-38-69)103-55-23-15-19-27-59-107-83(93)11-3)77(65-75)89(99)109-61-29-31-63-116(5,6)115-117(7,8)64-32-30-62-110-90(100)78-66-76(112-86(96)68-35-43-72(44-36-68)102-54-22-14-18-26-58-106-82(92)10-2)50-52-80(78)114-88(98)70-39-47-74(48-40-70)104-56-24-16-20-28-60-108-84(94)12-4/h9-12,33-52,65-66H,1-4,13-32,53-64H2,5-8H3.
What are the key properties of 4-[[4-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxybutyl-dimethylsilyl]oxy-dimethylsilyl]butyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate?
4-[[4-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxybutyl-dimethylsilyl]oxy-dimethylsilyl]butyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate has a molecular weight of 1648.02 g/mol, XLogP of 18.24, 58 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxybutyl-dimethylsilyl]oxy-dimethylsilyl]butyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate is sourced from PubChem (CID 22706749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).