[2,5-bis[[4-[5-(2-ethoxyethoxy)pentoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C47H60O12 — CID 101038904

IUPAC[2,5-bis[[4-[5-(2-ethoxyethoxy)pentoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOCCOCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCOCCOCC)cc3)c(COC(=O)C3CC4C=CC3C4)c2)cc1
InChIInChI=1S/C47H60O12/c1-3-51-27-29-53-23-7-5-9-25-55-40-17-13-36(14-18-40)45(48)58-42-21-22-44(39(33-42)34-57-47(50)43-32-35-11-12-38(43)31-35)59-46(49)37-15-19-41(20-16-37)56-26-10-6-8-24-54-30-28-52-4-2/h11-22,33,35,38,43H,3-10,23-32,34H2,1-2H3
InChIKeyZBFFHXUIOICNHW-UHFFFAOYSA-N
MW816.98 g/mol
LogP8.58
Rot. Bonds29

About [2,5-bis[[4-[5-(2-ethoxyethoxy)pentoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2,5-bis[[4-[5-(2-ethoxyethoxy)pentoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 101038904) has the molecular formula C47H60O12 and a molecular weight of 816.98 g/mol. Its IUPAC name is [2,5-bis[[4-[5-(2-ethoxyethoxy)pentoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2,5-bis[[4-[5-(2-ethoxyethoxy)pentoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID101038904
Molecular FormulaC47H60O12
Molecular Weight816.98 g/mol
Exact Mass816.41
IUPAC Name[2,5-bis[[4-[5-(2-ethoxyethoxy)pentoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOCCOCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCOCCOCC)cc3)c(COC(=O)C3CC4C=CC3C4)c2)cc1
InChIInChI=1S/C47H60O12/c1-3-51-27-29-53-23-7-5-9-25-55-40-17-13-36(14-18-40)45(48)58-42-21-22-44(39(33-42)34-57-47(50)43-32-35-11-12-38(43)31-35)59-46(49)37-15-19-41(20-16-37)56-26-10-6-8-24-54-30-28-52-4-2/h11-22,33,35,38,43H,3-10,23-32,34H2,1-2H3
InChIKeyZBFFHXUIOICNHW-UHFFFAOYSA-N
XLogP8.58
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.98
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 [2,5-bis[[4-[5-(2-ethoxyethoxy)pentoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

[2,5-bis[[4-[4-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]butoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100914830
[2,5-bis[(4-ethylsulfanylbenzoyl)oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101035165
[2,5-bis[(4-ethylsulfonylbenzoyl)oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101035179
6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101050301
[3-(11-bromoundecyl)-4-(4-hexoxybenzoyl)oxyphenyl] 4-hexoxybenzoate
CID 101261012
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
[4-[4-(6-ethenoxyhexoxy)benzoyl]oxy-3-propylphenyl] 4-(6-ethenoxyhexoxy)benzoate
CID 59227673
[3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 23374055
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
[4-(2-bicyclo[2.2.1]hept-5-enyl)phenyl] 4-ethoxybenzoate
CID 152526129
[3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate
CID 14511967
[3-butyl-4-[2-butyl-4-(4-decoxybenzoyl)oxyphenoxy]phenyl] 4-decoxybenzoate
CID 172766259

Frequently Asked Questions

What is the IUPAC name of [2,5-bis[[4-[5-(2-ethoxyethoxy)pentoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2,5-bis[[4-[5-(2-ethoxyethoxy)pentoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 101038904) is [2,5-bis[[4-[5-(2-ethoxyethoxy)pentoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2,5-bis[[4-[5-(2-ethoxyethoxy)pentoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2,5-bis[[4-[5-(2-ethoxyethoxy)pentoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOCCOCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCOCCOCC)cc3)c(COC(=O)C3CC4C=CC3C4)c2)cc1.
What is the InChIKey of [2,5-bis[[4-[5-(2-ethoxyethoxy)pentoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ZBFFHXUIOICNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60O12/c1-3-51-27-29-53-23-7-5-9-25-55-40-17-13-36(14-18-40)45(48)58-42-21-22-44(39(33-42)34-57-47(50)43-32-35-11-12-38(43)31-35)59-46(49)37-15-19-41(20-16-37)56-26-10-6-8-24-54-30-28-52-4-2/h11-22,33,35,38,43H,3-10,23-32,34H2,1-2H3.
What are the key properties of [2,5-bis[[4-[5-(2-ethoxyethoxy)pentoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2,5-bis[[4-[5-(2-ethoxyethoxy)pentoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 816.98 g/mol, XLogP of 8.58, 29 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis[[4-[5-(2-ethoxyethoxy)pentoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 101038904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).