6-(diethoxymethyl)-5-hydroxy-2-methylcyclohexene-1-carbaldehyde

C₁₃H₂₂O₄ — CID 85119588

About 6-(diethoxymethyl)-5-hydroxy-2-methylcyclohexene-1-carbaldehyde

6-(diethoxymethyl)-5-hydroxy-2-methylcyclohexene-1-carbaldehyde (PubChem CID 85119588) has the molecular formula C₁₃H₂₂O₄ and a molecular weight of 242.31 g/mol. Its IUPAC name is 6-(diethoxymethyl)-5-hydroxy-2-methylcyclohexene-1-carbaldehyde.

Molecular Properties

• Compound Name: 6-(diethoxymethyl)-5-hydroxy-2-methylcyclohexene-1-carbaldehyde
• PubChem CID: 85119588
• Molecular Formula: C₁₃H₂₂O₄
• Molecular Weight: 242.31 g/mol
• Exact Mass: 242.15
• IUPAC Name: 6-(diethoxymethyl)-5-hydroxy-2-methylcyclohexene-1-carbaldehyde
• SMILES: CCOC(OCC)C1C(C=O)=C(C)CCC1O
• InChI: InChI=1S/C13H22O4/c1-4-16-13(17-5-2)12-10(8-14)9(3)6-7-11(12)15/h8,11-13,15H,4-7H2,1-3H3
• InChIKey: UDPXVAVOWJJXPF-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	242.31
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(diethoxymethyl)-5-hydroxy-2-methylcyclohexene-1-carbaldehyde?

The IUPAC name of 6-(diethoxymethyl)-5-hydroxy-2-methylcyclohexene-1-carbaldehyde (CID 85119588) is 6-(diethoxymethyl)-5-hydroxy-2-methylcyclohexene-1-carbaldehyde.

What is the SMILES notation for 6-(diethoxymethyl)-5-hydroxy-2-methylcyclohexene-1-carbaldehyde?

The canonical SMILES for 6-(diethoxymethyl)-5-hydroxy-2-methylcyclohexene-1-carbaldehyde is CCOC(OCC)C1C(C=O)=C(C)CCC1O.

What is the InChIKey of 6-(diethoxymethyl)-5-hydroxy-2-methylcyclohexene-1-carbaldehyde?

The InChIKey is UDPXVAVOWJJXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-16-13(17-5-2)12-10(8-14)9(3)6-7-11(12)15/h8,11-13,15H,4-7H2,1-3H3.

What are the key properties of 6-(diethoxymethyl)-5-hydroxy-2-methylcyclohexene-1-carbaldehyde?

6-(diethoxymethyl)-5-hydroxy-2-methylcyclohexene-1-carbaldehyde has a molecular weight of 242.31 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(diethoxymethyl)-5-hydroxy-2-methylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 85119588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 85119588 — identifiers, structure, computed properties (public domain)

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