2-(2-cyclohexyloctan-2-yloxy)octan-2-ylcyclohexane

C28H54O — CID 139747776

IUPAC2-(2-cyclohexyloctan-2-yloxy)octan-2-ylcyclohexane
SMILESCCCCCCC(C)(OC(C)(CCCCCC)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C28H54O/c1-5-7-9-17-23-27(3,25-19-13-11-14-20-25)29-28(4,24-18-10-8-6-2)26-21-15-12-16-22-26/h25-26H,5-24H2,1-4H3
InChIKeyPDTDRFBHUNBOEM-UHFFFAOYSA-N
MW406.74 g/mol
LogP9.62
Rot. Bonds14

About 2-(2-cyclohexyloctan-2-yloxy)octan-2-ylcyclohexane

2-(2-cyclohexyloctan-2-yloxy)octan-2-ylcyclohexane (PubChem CID 139747776) has the molecular formula C28H54O and a molecular weight of 406.74 g/mol. Its IUPAC name is 2-(2-cyclohexyloctan-2-yloxy)octan-2-ylcyclohexane.

Molecular Properties

Compound Name2-(2-cyclohexyloctan-2-yloxy)octan-2-ylcyclohexane
PubChem CID139747776
Molecular FormulaC28H54O
Molecular Weight406.74 g/mol
Exact Mass406.42
IUPAC Name2-(2-cyclohexyloctan-2-yloxy)octan-2-ylcyclohexane
SMILESCCCCCCC(C)(OC(C)(CCCCCC)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C28H54O/c1-5-7-9-17-23-27(3,25-19-13-11-14-20-25)29-28(4,24-18-10-8-6-2)26-21-15-12-16-22-26/h25-26H,5-24H2,1-4H3
InChIKeyPDTDRFBHUNBOEM-UHFFFAOYSA-N
XLogP9.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.74
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-cyclohexyloctan-2-yloxy)octan-2-ylcyclohexane?
The IUPAC name of 2-(2-cyclohexyloctan-2-yloxy)octan-2-ylcyclohexane (CID 139747776) is 2-(2-cyclohexyloctan-2-yloxy)octan-2-ylcyclohexane.
What is the SMILES notation for 2-(2-cyclohexyloctan-2-yloxy)octan-2-ylcyclohexane?
The canonical SMILES for 2-(2-cyclohexyloctan-2-yloxy)octan-2-ylcyclohexane is CCCCCCC(C)(OC(C)(CCCCCC)C1CCCCC1)C1CCCCC1.
What is the InChIKey of 2-(2-cyclohexyloctan-2-yloxy)octan-2-ylcyclohexane?
The InChIKey is PDTDRFBHUNBOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O/c1-5-7-9-17-23-27(3,25-19-13-11-14-20-25)29-28(4,24-18-10-8-6-2)26-21-15-12-16-22-26/h25-26H,5-24H2,1-4H3.
What are the key properties of 2-(2-cyclohexyloctan-2-yloxy)octan-2-ylcyclohexane?
2-(2-cyclohexyloctan-2-yloxy)octan-2-ylcyclohexane has a molecular weight of 406.74 g/mol, XLogP of 9.62, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexyloctan-2-yloxy)octan-2-ylcyclohexane is sourced from PubChem (CID 139747776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).