[(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate

C54H78O6 — CID 54032059

IUPAC[(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
SMILESCCCCCCCC1CCC(CCCOc2ccc(C(=O)OC[C@H](OC(=O)c3ccc(OCCCC4CCC(CCCCCCC)CC4)cc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C54H78O6/c1-3-5-7-9-12-18-43-24-28-45(29-25-43)20-16-40-57-50-36-32-48(33-37-50)53(55)59-42-52(47-22-14-11-15-23-47)60-54(56)49-34-38-51(39-35-49)58-41-17-21-46-30-26-44(27-31-46)19-13-10-8-6-4-2/h11,14-15,22-23,32-39,43-46,52H,3-10,12-13,16-21,24-31,40-42H2,1-2H3/t43?,44?,45?,46?,52-/m0/s1
InChIKeyLGHPQKNWNMRAFC-MJQXSBBZSA-N
MW823.21 g/mol
LogP15.09
Rot. Bonds28

About [(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate

[(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate (PubChem CID 54032059) has the molecular formula C54H78O6 and a molecular weight of 823.21 g/mol. Its IUPAC name is [(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate.

Molecular Properties

Compound Name[(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
PubChem CID54032059
Molecular FormulaC54H78O6
Molecular Weight823.21 g/mol
Exact Mass822.58
IUPAC Name[(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
SMILESCCCCCCCC1CCC(CCCOc2ccc(C(=O)OC[C@H](OC(=O)c3ccc(OCCCC4CCC(CCCCCCC)CC4)cc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C54H78O6/c1-3-5-7-9-12-18-43-24-28-45(29-25-43)20-16-40-57-50-36-32-48(33-37-50)53(55)59-42-52(47-22-14-11-15-23-47)60-54(56)49-34-38-51(39-35-49)58-41-17-21-46-30-26-44(27-31-46)19-13-10-8-6-4-2/h11,14-15,22-23,32-39,43-46,52H,3-10,12-13,16-21,24-31,40-42H2,1-2H3/t43?,44?,45?,46?,52-/m0/s1
InChIKeyLGHPQKNWNMRAFC-MJQXSBBZSA-N
XLogP15.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.21
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate with MolForge

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Related Compounds

[2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate
CID 19742341
[2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate
CID 19742408
[4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate
CID 19742372
[(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate
CID 157493250
[4-[2-[4-(4-pentoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-pentoxybenzoate
CID 19742439
heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
CID 54434645
[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
CID 59863396
[2-[4-(4-cyclohexylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
CID 129226925
2-[4-[3-(4-propylcyclohexyl)propoxy]benzoyl]oxypropyl 4-[3-(4-propylcyclohexyl)propoxy]benzoate
CID 19938923
methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54374946
1-phenylpropyl 4-pentoxybenzoate
CID 54114898
[(2R)-2-[4-[3-(2-heptylcyclohexyl)propoxy]benzoyl]oxypropyl] 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67826028

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate?
The IUPAC name of [(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate (CID 54032059) is [(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate.
What is the SMILES notation for [(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate?
The canonical SMILES for [(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate is CCCCCCCC1CCC(CCCOc2ccc(C(=O)OC[C@H](OC(=O)c3ccc(OCCCC4CCC(CCCCCCC)CC4)cc3)c3ccccc3)cc2)CC1.
What is the InChIKey of [(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate?
The InChIKey is LGHPQKNWNMRAFC-MJQXSBBZSA-N. The full InChI is InChI=1S/C54H78O6/c1-3-5-7-9-12-18-43-24-28-45(29-25-43)20-16-40-57-50-36-32-48(33-37-50)53(55)59-42-52(47-22-14-11-15-23-47)60-54(56)49-34-38-51(39-35-49)58-41-17-21-46-30-26-44(27-31-46)19-13-10-8-6-4-2/h11,14-15,22-23,32-39,43-46,52H,3-10,12-13,16-21,24-31,40-42H2,1-2H3/t43?,44?,45?,46?,52-/m0/s1.
What are the key properties of [(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate?
[(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate has a molecular weight of 823.21 g/mol, XLogP of 15.09, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate is sourced from PubChem (CID 54032059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).