3,5-bis[[4-(3,4-didecoxybenzoyl)oxybenzoyl]oxy]benzoic acid

C75H102O14 — CID 86243283

IUPAC3,5-bis[[4-(3,4-didecoxybenzoyl)oxybenzoyl]oxy]benzoic acid
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cc(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c5)cc4)cc(C(=O)O)c3)cc2)cc1OCCCCCCCCCC
InChIInChI=1S/C75H102O14/c1-5-9-13-17-21-25-29-33-49-82-67-47-41-60(55-69(67)84-51-35-31-27-23-19-15-11-7-3)74(80)86-63-43-37-58(38-44-63)72(78)88-65-53-62(71(76)77)54-66(57-65)89-73(79)59-39-45-64(46-40-59)87-75(81)61-42-48-68(83-50-34-30-26-22-18-14-10-6-2)70(56-61)85-52-36-32-28-24-20-16-12-8-4/h37-48,53-57H,5-36,49-52H2,1-4H3,(H,76,77)
InChIKeyRZBPWTFMLZCGSE-UHFFFAOYSA-N
MW1227.63 g/mol
LogP20.34
Rot. Bonds49

About 3,5-bis[[4-(3,4-didecoxybenzoyl)oxybenzoyl]oxy]benzoic acid

3,5-bis[[4-(3,4-didecoxybenzoyl)oxybenzoyl]oxy]benzoic acid (PubChem CID 86243283) has the molecular formula C75H102O14 and a molecular weight of 1227.63 g/mol. Its IUPAC name is 3,5-bis[[4-(3,4-didecoxybenzoyl)oxybenzoyl]oxy]benzoic acid.

Molecular Properties

Compound Name3,5-bis[[4-(3,4-didecoxybenzoyl)oxybenzoyl]oxy]benzoic acid
PubChem CID86243283
Molecular FormulaC75H102O14
Molecular Weight1227.63 g/mol
Exact Mass1226.73
IUPAC Name3,5-bis[[4-(3,4-didecoxybenzoyl)oxybenzoyl]oxy]benzoic acid
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cc(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c5)cc4)cc(C(=O)O)c3)cc2)cc1OCCCCCCCCCC
InChIInChI=1S/C75H102O14/c1-5-9-13-17-21-25-29-33-49-82-67-47-41-60(55-69(67)84-51-35-31-27-23-19-15-11-7-3)74(80)86-63-43-37-58(38-44-63)72(78)88-65-53-62(71(76)77)54-66(57-65)89-73(79)59-39-45-64(46-40-59)87-75(81)61-42-48-68(83-50-34-30-26-22-18-14-10-6-2)70(56-61)85-52-36-32-28-24-20-16-12-8-4/h37-48,53-57H,5-36,49-52H2,1-4H3,(H,76,77)
InChIKeyRZBPWTFMLZCGSE-UHFFFAOYSA-N
XLogP20.34
TPSA179.42 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds49
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001227.63
LogP ≤ 520.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid
CID 91941140
3,4-di(tridecoxy)benzoic acid
CID 66940296
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid
CID 102424803
3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895
[4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate
CID 102384256
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[[4-(3,4-didecoxybenzoyl)oxybenzoyl]oxy]benzoic acid?
The IUPAC name of 3,5-bis[[4-(3,4-didecoxybenzoyl)oxybenzoyl]oxy]benzoic acid (CID 86243283) is 3,5-bis[[4-(3,4-didecoxybenzoyl)oxybenzoyl]oxy]benzoic acid.
What is the SMILES notation for 3,5-bis[[4-(3,4-didecoxybenzoyl)oxybenzoyl]oxy]benzoic acid?
The canonical SMILES for 3,5-bis[[4-(3,4-didecoxybenzoyl)oxybenzoyl]oxy]benzoic acid is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cc(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c5)cc4)cc(C(=O)O)c3)cc2)cc1OCCCCCCCCCC.
What is the InChIKey of 3,5-bis[[4-(3,4-didecoxybenzoyl)oxybenzoyl]oxy]benzoic acid?
The InChIKey is RZBPWTFMLZCGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H102O14/c1-5-9-13-17-21-25-29-33-49-82-67-47-41-60(55-69(67)84-51-35-31-27-23-19-15-11-7-3)74(80)86-63-43-37-58(38-44-63)72(78)88-65-53-62(71(76)77)54-66(57-65)89-73(79)59-39-45-64(46-40-59)87-75(81)61-42-48-68(83-50-34-30-26-22-18-14-10-6-2)70(56-61)85-52-36-32-28-24-20-16-12-8-4/h37-48,53-57H,5-36,49-52H2,1-4H3,(H,76,77).
What are the key properties of 3,5-bis[[4-(3,4-didecoxybenzoyl)oxybenzoyl]oxy]benzoic acid?
3,5-bis[[4-(3,4-didecoxybenzoyl)oxybenzoyl]oxy]benzoic acid has a molecular weight of 1227.63 g/mol, XLogP of 20.34, 49 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[[4-(3,4-didecoxybenzoyl)oxybenzoyl]oxy]benzoic acid is sourced from PubChem (CID 86243283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).