5-[4-(3,5-ditert-butyl-4-methylcyclohexyl)butyl]-1,1,3,3-tetramethylcyclohexane

C29H56 — CID 58552549

IUPAC5-[4-(3,5-ditert-butyl-4-methylcyclohexyl)butyl]-1,1,3,3-tetramethylcyclohexane
SMILESCC1C(C(C)(C)C)CC(CCCCC2CC(C)(C)CC(C)(C)C2)CC1C(C)(C)C
InChIInChI=1S/C29H56/c1-21-24(26(2,3)4)16-22(17-25(21)27(5,6)7)14-12-13-15-23-18-28(8,9)20-29(10,11)19-23/h21-25H,12-20H2,1-11H3
InChIKeyXKRGKFASYYLHSR-UHFFFAOYSA-N
MW404.77 g/mol
LogP9.77
Rot. Bonds5

About 5-[4-(3,5-ditert-butyl-4-methylcyclohexyl)butyl]-1,1,3,3-tetramethylcyclohexane

5-[4-(3,5-ditert-butyl-4-methylcyclohexyl)butyl]-1,1,3,3-tetramethylcyclohexane (PubChem CID 58552549) has the molecular formula C29H56 and a molecular weight of 404.77 g/mol. Its IUPAC name is 5-[4-(3,5-ditert-butyl-4-methylcyclohexyl)butyl]-1,1,3,3-tetramethylcyclohexane.

Molecular Properties

Compound Name5-[4-(3,5-ditert-butyl-4-methylcyclohexyl)butyl]-1,1,3,3-tetramethylcyclohexane
PubChem CID58552549
Molecular FormulaC29H56
Molecular Weight404.77 g/mol
Exact Mass404.44
IUPAC Name5-[4-(3,5-ditert-butyl-4-methylcyclohexyl)butyl]-1,1,3,3-tetramethylcyclohexane
SMILESCC1C(C(C)(C)C)CC(CCCCC2CC(C)(C)CC(C)(C)C2)CC1C(C)(C)C
InChIInChI=1S/C29H56/c1-21-24(26(2,3)4)16-22(17-25(21)27(5,6)7)14-12-13-15-23-18-28(8,9)20-29(10,11)19-23/h21-25H,12-20H2,1-11H3
InChIKeyXKRGKFASYYLHSR-UHFFFAOYSA-N
XLogP9.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.77
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 5-[4-(3,5-ditert-butyl-4-methylcyclohexyl)butyl]-1,1,3,3-tetramethylcyclohexane?
The IUPAC name of 5-[4-(3,5-ditert-butyl-4-methylcyclohexyl)butyl]-1,1,3,3-tetramethylcyclohexane (CID 58552549) is 5-[4-(3,5-ditert-butyl-4-methylcyclohexyl)butyl]-1,1,3,3-tetramethylcyclohexane.
What is the SMILES notation for 5-[4-(3,5-ditert-butyl-4-methylcyclohexyl)butyl]-1,1,3,3-tetramethylcyclohexane?
The canonical SMILES for 5-[4-(3,5-ditert-butyl-4-methylcyclohexyl)butyl]-1,1,3,3-tetramethylcyclohexane is CC1C(C(C)(C)C)CC(CCCCC2CC(C)(C)CC(C)(C)C2)CC1C(C)(C)C.
What is the InChIKey of 5-[4-(3,5-ditert-butyl-4-methylcyclohexyl)butyl]-1,1,3,3-tetramethylcyclohexane?
The InChIKey is XKRGKFASYYLHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56/c1-21-24(26(2,3)4)16-22(17-25(21)27(5,6)7)14-12-13-15-23-18-28(8,9)20-29(10,11)19-23/h21-25H,12-20H2,1-11H3.
What are the key properties of 5-[4-(3,5-ditert-butyl-4-methylcyclohexyl)butyl]-1,1,3,3-tetramethylcyclohexane?
5-[4-(3,5-ditert-butyl-4-methylcyclohexyl)butyl]-1,1,3,3-tetramethylcyclohexane has a molecular weight of 404.77 g/mol, XLogP of 9.77, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,5-ditert-butyl-4-methylcyclohexyl)butyl]-1,1,3,3-tetramethylcyclohexane is sourced from PubChem (CID 58552549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).