[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate

C58H78O10 — CID 101359689

IUPAC[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCCCCCCOC(=O)c3ccc(OC(=O)c4ccc(OCCCCCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C58H78O10/c1-3-5-7-9-11-13-15-17-19-23-43-63-51-35-27-49(28-36-51)57(61)67-53-39-31-47(32-40-53)55(59)65-45-25-21-22-26-46-66-56(60)48-33-41-54(42-34-48)68-58(62)50-29-37-52(38-30-50)64-44-24-20-18-16-14-12-10-8-6-4-2/h27-42H,3-26,43-46H2,1-2H3
InChIKeyDYQLSECNVRCPPI-UHFFFAOYSA-N
MW935.25 g/mol
LogP15.30
Rot. Bonds37

About [4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate

[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate (PubChem CID 101359689) has the molecular formula C58H78O10 and a molecular weight of 935.25 g/mol. Its IUPAC name is [4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate.

Molecular Properties

Compound Name[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
PubChem CID101359689
Molecular FormulaC58H78O10
Molecular Weight935.25 g/mol
Exact Mass934.56
IUPAC Name[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCCCCCCOC(=O)c3ccc(OC(=O)c4ccc(OCCCCCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C58H78O10/c1-3-5-7-9-11-13-15-17-19-23-43-63-51-35-27-49(28-36-51)57(61)67-53-39-31-47(32-40-53)55(59)65-45-25-21-22-26-46-66-56(60)48-33-41-54(42-34-48)68-58(62)50-29-37-52(38-30-50)64-44-24-20-18-16-14-12-10-8-6-4-2/h27-42H,3-26,43-46H2,1-2H3
InChIKeyDYQLSECNVRCPPI-UHFFFAOYSA-N
XLogP15.30
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.25
LogP ≤ 515.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(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
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate
CID 143562432
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
(4-hexoxyphenyl) 4-aminobenzoate
CID 54274650
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652

Frequently Asked Questions

What is the IUPAC name of [4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate?
The IUPAC name of [4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate (CID 101359689) is [4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate.
What is the SMILES notation for [4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate?
The canonical SMILES for [4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate is CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCCCCCCOC(=O)c3ccc(OC(=O)c4ccc(OCCCCCCCCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate?
The InChIKey is DYQLSECNVRCPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H78O10/c1-3-5-7-9-11-13-15-17-19-23-43-63-51-35-27-49(28-36-51)57(61)67-53-39-31-47(32-40-53)55(59)65-45-25-21-22-26-46-66-56(60)48-33-41-54(42-34-48)68-58(62)50-29-37-52(38-30-50)64-44-24-20-18-16-14-12-10-8-6-4-2/h27-42H,3-26,43-46H2,1-2H3.
What are the key properties of [4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate?
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate has a molecular weight of 935.25 g/mol, XLogP of 15.30, 37 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate is sourced from PubChem (CID 101359689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).