2-[2-(1-butoxyethyl)-6-[1-[3-(1-butoxyethyl)-2-(2,6-ditert-butyl-4-methylphenyl)phenyl]cyclohexyl]phenyl]-1,3-ditert-butyl-5-methylbenzene

C60H88O2 — CID 20510630

IUPAC2-[2-(1-butoxyethyl)-6-[1-[3-(1-butoxyethyl)-2-(2,6-ditert-butyl-4-methylphenyl)phenyl]cyclohexyl]phenyl]-1,3-ditert-butyl-5-methylbenzene
SMILESCCCCOC(C)c1cccc(C2(c3cccc(C(C)OCCCC)c3-c3c(C(C)(C)C)cc(C)cc3C(C)(C)C)CCCCC2)c1-c1c(C(C)(C)C)cc(C)cc1C(C)(C)C
InChIInChI=1S/C60H88O2/c1-19-21-34-61-42(5)44-28-26-30-46(52(44)54-48(56(7,8)9)36-40(3)37-49(54)57(10,11)12)60(32-24-23-25-33-60)47-31-27-29-45(43(6)62-35-22-20-2)53(47)55-50(58(13,14)15)38-41(4)39-51(55)59(16,17)18/h26-31,36-39,42-43H,19-25,32-35H2,1-18H3
InChIKeyDVLXXGDMYNHHNG-UHFFFAOYSA-N
MW841.36 g/mol
LogP17.83
Rot. Bonds14

About 2-[2-(1-butoxyethyl)-6-[1-[3-(1-butoxyethyl)-2-(2,6-ditert-butyl-4-methylphenyl)phenyl]cyclohexyl]phenyl]-1,3-ditert-butyl-5-methylbenzene

2-[2-(1-butoxyethyl)-6-[1-[3-(1-butoxyethyl)-2-(2,6-ditert-butyl-4-methylphenyl)phenyl]cyclohexyl]phenyl]-1,3-ditert-butyl-5-methylbenzene (PubChem CID 20510630) has the molecular formula C60H88O2 and a molecular weight of 841.36 g/mol. Its IUPAC name is 2-[2-(1-butoxyethyl)-6-[1-[3-(1-butoxyethyl)-2-(2,6-ditert-butyl-4-methylphenyl)phenyl]cyclohexyl]phenyl]-1,3-ditert-butyl-5-methylbenzene.

Molecular Properties

Compound Name2-[2-(1-butoxyethyl)-6-[1-[3-(1-butoxyethyl)-2-(2,6-ditert-butyl-4-methylphenyl)phenyl]cyclohexyl]phenyl]-1,3-ditert-butyl-5-methylbenzene
PubChem CID20510630
Molecular FormulaC60H88O2
Molecular Weight841.36 g/mol
Exact Mass840.68
IUPAC Name2-[2-(1-butoxyethyl)-6-[1-[3-(1-butoxyethyl)-2-(2,6-ditert-butyl-4-methylphenyl)phenyl]cyclohexyl]phenyl]-1,3-ditert-butyl-5-methylbenzene
SMILESCCCCOC(C)c1cccc(C2(c3cccc(C(C)OCCCC)c3-c3c(C(C)(C)C)cc(C)cc3C(C)(C)C)CCCCC2)c1-c1c(C(C)(C)C)cc(C)cc1C(C)(C)C
InChIInChI=1S/C60H88O2/c1-19-21-34-61-42(5)44-28-26-30-46(52(44)54-48(56(7,8)9)36-40(3)37-49(54)57(10,11)12)60(32-24-23-25-33-60)47-31-27-29-45(43(6)62-35-22-20-2)53(47)55-50(58(13,14)15)38-41(4)39-51(55)59(16,17)18/h26-31,36-39,42-43H,19-25,32-35H2,1-18H3
InChIKeyDVLXXGDMYNHHNG-UHFFFAOYSA-N
XLogP17.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.36
LogP ≤ 517.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-butoxyethyl)-6-[1-[3-(1-butoxyethyl)-2-(2,6-ditert-butyl-4-methylphenyl)phenyl]cyclohexyl]phenyl]-1,3-ditert-butyl-5-methylbenzene?
The IUPAC name of 2-[2-(1-butoxyethyl)-6-[1-[3-(1-butoxyethyl)-2-(2,6-ditert-butyl-4-methylphenyl)phenyl]cyclohexyl]phenyl]-1,3-ditert-butyl-5-methylbenzene (CID 20510630) is 2-[2-(1-butoxyethyl)-6-[1-[3-(1-butoxyethyl)-2-(2,6-ditert-butyl-4-methylphenyl)phenyl]cyclohexyl]phenyl]-1,3-ditert-butyl-5-methylbenzene.
What is the SMILES notation for 2-[2-(1-butoxyethyl)-6-[1-[3-(1-butoxyethyl)-2-(2,6-ditert-butyl-4-methylphenyl)phenyl]cyclohexyl]phenyl]-1,3-ditert-butyl-5-methylbenzene?
The canonical SMILES for 2-[2-(1-butoxyethyl)-6-[1-[3-(1-butoxyethyl)-2-(2,6-ditert-butyl-4-methylphenyl)phenyl]cyclohexyl]phenyl]-1,3-ditert-butyl-5-methylbenzene is CCCCOC(C)c1cccc(C2(c3cccc(C(C)OCCCC)c3-c3c(C(C)(C)C)cc(C)cc3C(C)(C)C)CCCCC2)c1-c1c(C(C)(C)C)cc(C)cc1C(C)(C)C.
What is the InChIKey of 2-[2-(1-butoxyethyl)-6-[1-[3-(1-butoxyethyl)-2-(2,6-ditert-butyl-4-methylphenyl)phenyl]cyclohexyl]phenyl]-1,3-ditert-butyl-5-methylbenzene?
The InChIKey is DVLXXGDMYNHHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H88O2/c1-19-21-34-61-42(5)44-28-26-30-46(52(44)54-48(56(7,8)9)36-40(3)37-49(54)57(10,11)12)60(32-24-23-25-33-60)47-31-27-29-45(43(6)62-35-22-20-2)53(47)55-50(58(13,14)15)38-41(4)39-51(55)59(16,17)18/h26-31,36-39,42-43H,19-25,32-35H2,1-18H3.
What are the key properties of 2-[2-(1-butoxyethyl)-6-[1-[3-(1-butoxyethyl)-2-(2,6-ditert-butyl-4-methylphenyl)phenyl]cyclohexyl]phenyl]-1,3-ditert-butyl-5-methylbenzene?
2-[2-(1-butoxyethyl)-6-[1-[3-(1-butoxyethyl)-2-(2,6-ditert-butyl-4-methylphenyl)phenyl]cyclohexyl]phenyl]-1,3-ditert-butyl-5-methylbenzene has a molecular weight of 841.36 g/mol, XLogP of 17.83, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-butoxyethyl)-6-[1-[3-(1-butoxyethyl)-2-(2,6-ditert-butyl-4-methylphenyl)phenyl]cyclohexyl]phenyl]-1,3-ditert-butyl-5-methylbenzene is sourced from PubChem (CID 20510630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).