[4-[4-[8-[6-[6-[6-[6-[6-[6-[6-(2-methylpropoxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-methoxybenzoate

C75H110O21 — CID 87256289

IUPAC[4-[4-[8-[6-[6-[6-[6-[6-[6-[6-(2-methylpropoxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOCC(C)C)cc3)cc2)cc1
InChIInChI=1S/C75H110O21/c1-60(2)59-86-50-22-8-15-31-67(76)89-53-25-10-17-33-69(78)91-55-27-12-19-35-71(80)93-57-29-14-21-37-73(82)94-58-30-13-20-36-72(81)92-56-28-11-18-34-70(79)90-54-26-9-16-32-68(77)88-52-24-7-5-4-6-23-51-87-64-44-40-62(41-45-64)75(84)96-66-48-46-65(47-49-66)95-74(83)61-38-42-63(85-3)43-39-61/h38-49,60H,4-37,50-59H2,1-3H3
InChIKeyFZKHONDJZATFDZ-UHFFFAOYSA-N
MW1347.68 g/mol
LogP15.25
Rot. Bonds59

About [4-[4-[8-[6-[6-[6-[6-[6-[6-[6-(2-methylpropoxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-methoxybenzoate

[4-[4-[8-[6-[6-[6-[6-[6-[6-[6-(2-methylpropoxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-methoxybenzoate (PubChem CID 87256289) has the molecular formula C75H110O21 and a molecular weight of 1347.68 g/mol. Its IUPAC name is [4-[4-[8-[6-[6-[6-[6-[6-[6-[6-(2-methylpropoxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[4-[8-[6-[6-[6-[6-[6-[6-[6-(2-methylpropoxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-methoxybenzoate
PubChem CID87256289
Molecular FormulaC75H110O21
Molecular Weight1347.68 g/mol
Exact Mass1346.75
IUPAC Name[4-[4-[8-[6-[6-[6-[6-[6-[6-[6-(2-methylpropoxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOCC(C)C)cc3)cc2)cc1
InChIInChI=1S/C75H110O21/c1-60(2)59-86-50-22-8-15-31-67(76)89-53-25-10-17-33-69(78)91-55-27-12-19-35-71(80)93-57-29-14-21-37-73(82)94-58-30-13-20-36-72(81)92-56-28-11-18-34-70(79)90-54-26-9-16-32-68(77)88-52-24-7-5-4-6-23-51-87-64-44-40-62(41-45-64)75(84)96-66-48-46-65(47-49-66)95-74(83)61-38-42-63(85-3)43-39-61/h38-49,60H,4-37,50-59H2,1-3H3
InChIKeyFZKHONDJZATFDZ-UHFFFAOYSA-N
XLogP15.25
TPSA264.39 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds59
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.68
LogP ≤ 515.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [4-[4-[8-[6-[6-[6-[6-[6-[6-[6-(2-methylpropoxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-methoxybenzoate with MolForge

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Related Compounds

(4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate
CID 142377359
[4-(6-methoxyhexanoyloxy)phenyl] 4-methoxybenzoate
CID 20730702
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate
CID 153445029
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
[4-[4-(3-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137827
[4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate
CID 59197110
methyl 4-(5-octoxy-5-oxopentoxy)benzoate
CID 101216766
[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate
CID 58019596
(6-acetyloxynaphthalen-2-yl) 4-[8-(6-hydroxyhexanoyloxy)octoxy]benzoate
CID 58019587
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340

Frequently Asked Questions

What is the IUPAC name of [4-[4-[8-[6-[6-[6-[6-[6-[6-[6-(2-methylpropoxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-methoxybenzoate?
The IUPAC name of [4-[4-[8-[6-[6-[6-[6-[6-[6-[6-(2-methylpropoxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-methoxybenzoate (CID 87256289) is [4-[4-[8-[6-[6-[6-[6-[6-[6-[6-(2-methylpropoxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[4-[8-[6-[6-[6-[6-[6-[6-[6-(2-methylpropoxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[4-[8-[6-[6-[6-[6-[6-[6-[6-(2-methylpropoxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOCC(C)C)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[8-[6-[6-[6-[6-[6-[6-[6-(2-methylpropoxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-methoxybenzoate?
The InChIKey is FZKHONDJZATFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H110O21/c1-60(2)59-86-50-22-8-15-31-67(76)89-53-25-10-17-33-69(78)91-55-27-12-19-35-71(80)93-57-29-14-21-37-73(82)94-58-30-13-20-36-72(81)92-56-28-11-18-34-70(79)90-54-26-9-16-32-68(77)88-52-24-7-5-4-6-23-51-87-64-44-40-62(41-45-64)75(84)96-66-48-46-65(47-49-66)95-74(83)61-38-42-63(85-3)43-39-61/h38-49,60H,4-37,50-59H2,1-3H3.
What are the key properties of [4-[4-[8-[6-[6-[6-[6-[6-[6-[6-(2-methylpropoxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-methoxybenzoate?
[4-[4-[8-[6-[6-[6-[6-[6-[6-[6-(2-methylpropoxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-methoxybenzoate has a molecular weight of 1347.68 g/mol, XLogP of 15.25, 59 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[8-[6-[6-[6-[6-[6-[6-[6-(2-methylpropoxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 87256289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).