1,4-ditert-butyl-2,5-bis(2,2-diethoxyethoxy)benzene

C26H46O6 — CID 86021610

IUPAC1,4-ditert-butyl-2,5-bis(2,2-diethoxyethoxy)benzene
SMILESCCOC(COc1cc(C(C)(C)C)c(OCC(OCC)OCC)cc1C(C)(C)C)OCC
InChIInChI=1S/C26H46O6/c1-11-27-23(28-12-2)17-31-21-15-20(26(8,9)10)22(16-19(21)25(5,6)7)32-18-24(29-13-3)30-14-4/h15-16,23-24H,11-14,17-18H2,1-10H3
InChIKeyDFFRKRCSIFKVMI-UHFFFAOYSA-N
MW454.65 g/mol
LogP5.84
Rot. Bonds14

About 1,4-ditert-butyl-2,5-bis(2,2-diethoxyethoxy)benzene

1,4-ditert-butyl-2,5-bis(2,2-diethoxyethoxy)benzene (PubChem CID 86021610) has the molecular formula C26H46O6 and a molecular weight of 454.65 g/mol. Its IUPAC name is 1,4-ditert-butyl-2,5-bis(2,2-diethoxyethoxy)benzene.

Molecular Properties

Compound Name1,4-ditert-butyl-2,5-bis(2,2-diethoxyethoxy)benzene
PubChem CID86021610
Molecular FormulaC26H46O6
Molecular Weight454.65 g/mol
Exact Mass454.33
IUPAC Name1,4-ditert-butyl-2,5-bis(2,2-diethoxyethoxy)benzene
SMILESCCOC(COc1cc(C(C)(C)C)c(OCC(OCC)OCC)cc1C(C)(C)C)OCC
InChIInChI=1S/C26H46O6/c1-11-27-23(28-12-2)17-31-21-15-20(26(8,9)10)22(16-19(21)25(5,6)7)32-18-24(29-13-3)30-14-4/h15-16,23-24H,11-14,17-18H2,1-10H3
InChIKeyDFFRKRCSIFKVMI-UHFFFAOYSA-N
XLogP5.84
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Benzene, 1,4-bis(1,1-dimethylethyl)-2,5-dimethoxy-
CID 138995
Zataroside B
CID 14589106
Benzene, 1,4-dibutoxy-2,5-bis(1,1-dimethylethyl)-
CID 86378
Nephthoside
CID 10530208
2-[[2,5-Ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 245545
2,2'-Spirobi[2H-1-benzopyran], 3,3',4,4'-tetrahydro-4,4,4',4',7,7'-hexamethyl-6,6'-bis(octyloxy)-
CID 105354
1,4-Bis(1,1-dimethylpropyl)-2,5-bis(octyloxy)benzene
CID 112422
2-[2-(2,5-Dimethylphenoxy)ethoxy]oxane
CID 10977883
2-[2-[4-phenoxy-2-[(E)-prop-1-enyl]phenoxy]ethoxy]oxane
CID 11013660
2-[2-(4-Phenoxy-2-prop-2-enylphenoxy)ethoxy]oxane
CID 11078740
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-isopropyl-4-methoxy-5-methyl-phenoxy)tetrahydropyran-3,4,5-triol
CID 71763893
1-(2,2-Diethoxyethoxy)-4-(1,1-dimethylpropyl)benzene
CID 3023840

Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butyl-2,5-bis(2,2-diethoxyethoxy)benzene?
The IUPAC name of 1,4-ditert-butyl-2,5-bis(2,2-diethoxyethoxy)benzene (CID 86021610) is 1,4-ditert-butyl-2,5-bis(2,2-diethoxyethoxy)benzene.
What is the SMILES notation for 1,4-ditert-butyl-2,5-bis(2,2-diethoxyethoxy)benzene?
The canonical SMILES for 1,4-ditert-butyl-2,5-bis(2,2-diethoxyethoxy)benzene is CCOC(COc1cc(C(C)(C)C)c(OCC(OCC)OCC)cc1C(C)(C)C)OCC.
What is the InChIKey of 1,4-ditert-butyl-2,5-bis(2,2-diethoxyethoxy)benzene?
The InChIKey is DFFRKRCSIFKVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O6/c1-11-27-23(28-12-2)17-31-21-15-20(26(8,9)10)22(16-19(21)25(5,6)7)32-18-24(29-13-3)30-14-4/h15-16,23-24H,11-14,17-18H2,1-10H3.
What are the key properties of 1,4-ditert-butyl-2,5-bis(2,2-diethoxyethoxy)benzene?
1,4-ditert-butyl-2,5-bis(2,2-diethoxyethoxy)benzene has a molecular weight of 454.65 g/mol, XLogP of 5.84, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butyl-2,5-bis(2,2-diethoxyethoxy)benzene is sourced from PubChem (CID 86021610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).