5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione

C₁₇H₂₄O₃ — CID 122183879

About 5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione

5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 122183879) has the molecular formula C₁₇H₂₄O₃ and a molecular weight of 276.38 g/mol. Its IUPAC name is 5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
• PubChem CID: 122183879
• Molecular Formula: C₁₇H₂₄O₃
• Molecular Weight: 276.38 g/mol
• Exact Mass: 276.17
• IUPAC Name: 5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
• SMILES: COC1=C(C(C)C)C(=O)C=C(CC2CCCCC2)C1=O
• InChI: InChI=1S/C17H24O3/c1-11(2)15-14(18)10-13(16(19)17(15)20-3)9-12-7-5-4-6-8-12/h10-12H,4-9H2,1-3H3
• InChIKey: APGJJHPYMFJPSY-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	276.38
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione (CID 122183879) is 5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione is COC1=C(C(C)C)C(=O)C=C(CC2CCCCC2)C1=O.

What is the InChIKey of 5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?

The InChIKey is APGJJHPYMFJPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-11(2)15-14(18)10-13(16(19)17(15)20-3)9-12-7-5-4-6-8-12/h10-12H,4-9H2,1-3H3.

What are the key properties of 5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?

5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 276.38 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 122183879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122183879 — identifiers, structure, computed properties (public domain)

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