5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde

C₁₄H₂₂O₃ — CID 89146282

About 5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde

5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 89146282) has the molecular formula C₁₄H₂₂O₃ and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

• Compound Name: 5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde
• PubChem CID: 89146282
• Molecular Formula: C₁₄H₂₂O₃
• Molecular Weight: 238.33 g/mol
• Exact Mass: 238.16
• IUPAC Name: 5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde
• SMILES: CC(C)COC1C=C(OC(C)C)C=C(C=O)C1
• InChI: InChI=1S/C14H22O3/c1-10(2)9-16-13-5-12(8-15)6-14(7-13)17-11(3)4/h6-8,10-11,13H,5,9H2,1-4H3
• InChIKey: YYIBRSMPHBLIHU-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	238.33
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde?

The IUPAC name of 5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde (CID 89146282) is 5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde.

What is the SMILES notation for 5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde?

The canonical SMILES for 5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde is CC(C)COC1C=C(OC(C)C)C=C(C=O)C1.

What is the InChIKey of 5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde?

The InChIKey is YYIBRSMPHBLIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-10(2)9-16-13-5-12(8-15)6-14(7-13)17-11(3)4/h6-8,10-11,13H,5,9H2,1-4H3.

What are the key properties of 5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde?

5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 238.33 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 89146282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 89146282 — identifiers, structure, computed properties (public domain)

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