1-tert-butyl-4-[2-[[4-(2,2,5-trimethylhexan-3-yl)cyclohexyl]methoxy]ethoxy]cyclohexane

C28H54O2 — CID 123395782

IUPAC1-tert-butyl-4-[2-[[4-(2,2,5-trimethylhexan-3-yl)cyclohexyl]methoxy]ethoxy]cyclohexane
SMILESCC(C)CC(C1CCC(COCCOC2CCC(C(C)(C)C)CC2)CC1)C(C)(C)C
InChIInChI=1S/C28H54O2/c1-21(2)19-26(28(6,7)8)23-11-9-22(10-12-23)20-29-17-18-30-25-15-13-24(14-16-25)27(3,4)5/h21-26H,9-20H2,1-8H3
InChIKeyMOEQBSPJSNZYRQ-UHFFFAOYSA-N
MW422.74 g/mol
LogP8.14
Rot. Bonds9

About 1-tert-butyl-4-[2-[[4-(2,2,5-trimethylhexan-3-yl)cyclohexyl]methoxy]ethoxy]cyclohexane

1-tert-butyl-4-[2-[[4-(2,2,5-trimethylhexan-3-yl)cyclohexyl]methoxy]ethoxy]cyclohexane (PubChem CID 123395782) has the molecular formula C28H54O2 and a molecular weight of 422.74 g/mol. Its IUPAC name is 1-tert-butyl-4-[2-[[4-(2,2,5-trimethylhexan-3-yl)cyclohexyl]methoxy]ethoxy]cyclohexane.

Molecular Properties

Compound Name1-tert-butyl-4-[2-[[4-(2,2,5-trimethylhexan-3-yl)cyclohexyl]methoxy]ethoxy]cyclohexane
PubChem CID123395782
Molecular FormulaC28H54O2
Molecular Weight422.74 g/mol
Exact Mass422.41
IUPAC Name1-tert-butyl-4-[2-[[4-(2,2,5-trimethylhexan-3-yl)cyclohexyl]methoxy]ethoxy]cyclohexane
SMILESCC(C)CC(C1CCC(COCCOC2CCC(C(C)(C)C)CC2)CC1)C(C)(C)C
InChIInChI=1S/C28H54O2/c1-21(2)19-26(28(6,7)8)23-11-9-22(10-12-23)20-29-17-18-30-25-15-13-24(14-16-25)27(3,4)5/h21-26H,9-20H2,1-8H3
InChIKeyMOEQBSPJSNZYRQ-UHFFFAOYSA-N
XLogP8.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 58.14
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 1-tert-butyl-4-[2-[[4-(2,2,5-trimethylhexan-3-yl)cyclohexyl]methoxy]ethoxy]cyclohexane?
The IUPAC name of 1-tert-butyl-4-[2-[[4-(2,2,5-trimethylhexan-3-yl)cyclohexyl]methoxy]ethoxy]cyclohexane (CID 123395782) is 1-tert-butyl-4-[2-[[4-(2,2,5-trimethylhexan-3-yl)cyclohexyl]methoxy]ethoxy]cyclohexane.
What is the SMILES notation for 1-tert-butyl-4-[2-[[4-(2,2,5-trimethylhexan-3-yl)cyclohexyl]methoxy]ethoxy]cyclohexane?
The canonical SMILES for 1-tert-butyl-4-[2-[[4-(2,2,5-trimethylhexan-3-yl)cyclohexyl]methoxy]ethoxy]cyclohexane is CC(C)CC(C1CCC(COCCOC2CCC(C(C)(C)C)CC2)CC1)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-4-[2-[[4-(2,2,5-trimethylhexan-3-yl)cyclohexyl]methoxy]ethoxy]cyclohexane?
The InChIKey is MOEQBSPJSNZYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O2/c1-21(2)19-26(28(6,7)8)23-11-9-22(10-12-23)20-29-17-18-30-25-15-13-24(14-16-25)27(3,4)5/h21-26H,9-20H2,1-8H3.
What are the key properties of 1-tert-butyl-4-[2-[[4-(2,2,5-trimethylhexan-3-yl)cyclohexyl]methoxy]ethoxy]cyclohexane?
1-tert-butyl-4-[2-[[4-(2,2,5-trimethylhexan-3-yl)cyclohexyl]methoxy]ethoxy]cyclohexane has a molecular weight of 422.74 g/mol, XLogP of 8.14, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[2-[[4-(2,2,5-trimethylhexan-3-yl)cyclohexyl]methoxy]ethoxy]cyclohexane is sourced from PubChem (CID 123395782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).