4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde

C₁₄H₁₆O₂ — CID 123170513

About 4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde

4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 123170513) has the molecular formula C₁₄H₁₆O₂ and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde
• PubChem CID: 123170513
• Molecular Formula: C₁₄H₁₆O₂
• Molecular Weight: 216.28 g/mol
• Exact Mass: 216.12
• IUPAC Name: 4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde
• SMILES: CC1C=CC(OC2=CC=C(C=O)CC2)=CC1
• InChI: InChI=1S/C14H16O2/c1-11-2-6-13(7-3-11)16-14-8-4-12(10-15)5-9-14/h2,4,6-8,10-11H,3,5,9H2,1H3
• InChIKey: KXCVWSVXIANXSF-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	216.28
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde?

The IUPAC name of 4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde (CID 123170513) is 4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde.

What is the SMILES notation for 4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde?

The canonical SMILES for 4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde is CC1C=CC(OC2=CC=C(C=O)CC2)=CC1.

What is the InChIKey of 4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde?

The InChIKey is KXCVWSVXIANXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-11-2-6-13(7-3-11)16-14-8-4-12(10-15)5-9-14/h2,4,6-8,10-11H,3,5,9H2,1H3.

What are the key properties of 4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde?

4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 216.28 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 123170513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123170513 — identifiers, structure, computed properties (public domain)

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