4-[(4-propan-2-ylcyclohexylidene)methyl]oxane

C₁₅H₂₆O — CID 21025526

About 4-[(4-propan-2-ylcyclohexylidene)methyl]oxane

4-[(4-propan-2-ylcyclohexylidene)methyl]oxane (PubChem CID 21025526) has the molecular formula C₁₅H₂₆O and a molecular weight of 222.37 g/mol. Its IUPAC name is 4-[(4-propan-2-ylcyclohexylidene)methyl]oxane.

Molecular Properties

• Compound Name: 4-[(4-propan-2-ylcyclohexylidene)methyl]oxane
• PubChem CID: 21025526
• Molecular Formula: C₁₅H₂₆O
• Molecular Weight: 222.37 g/mol
• Exact Mass: 222.20
• IUPAC Name: 4-[(4-propan-2-ylcyclohexylidene)methyl]oxane
• SMILES: CC(C)C1CCC(=CC2CCOCC2)CC1
• InChI: InChI=1S/C15H26O/c1-12(2)15-5-3-13(4-6-15)11-14-7-9-16-10-8-14/h11-12,14-15H,3-10H2,1-2H3/b13-11-
• InChIKey: YVVAKYIRSWHWMP-QBFSEMIESA-N
• XLogP: 4.19
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	222.37
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-propan-2-ylcyclohexylidene)methyl]oxane?

The IUPAC name of 4-[(4-propan-2-ylcyclohexylidene)methyl]oxane (CID 21025526) is 4-[(4-propan-2-ylcyclohexylidene)methyl]oxane.

What is the SMILES notation for 4-[(4-propan-2-ylcyclohexylidene)methyl]oxane?

The canonical SMILES for 4-[(4-propan-2-ylcyclohexylidene)methyl]oxane is CC(C)C1CCC(=CC2CCOCC2)CC1.

What is the InChIKey of 4-[(4-propan-2-ylcyclohexylidene)methyl]oxane?

The InChIKey is YVVAKYIRSWHWMP-QBFSEMIESA-N. The full InChI is InChI=1S/C15H26O/c1-12(2)15-5-3-13(4-6-15)11-14-7-9-16-10-8-14/h11-12,14-15H,3-10H2,1-2H3/b13-11-.

What are the key properties of 4-[(4-propan-2-ylcyclohexylidene)methyl]oxane?

4-[(4-propan-2-ylcyclohexylidene)methyl]oxane has a molecular weight of 222.37 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-propan-2-ylcyclohexylidene)methyl]oxane is sourced from PubChem (CID 21025526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 21025526 — identifiers, structure, computed properties (public domain)

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