2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione

C₁₃H₁₈O₄ — CID 142700998

About 2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione

2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione (PubChem CID 142700998) has the molecular formula C₁₃H₁₈O₄ and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione
• PubChem CID: 142700998
• Molecular Formula: C₁₃H₁₈O₄
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.12
• IUPAC Name: 2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione
• SMILES: CCCC(C)C(C)OC1=C(O)C(=O)C=CC1=O
• InChI: InChI=1S/C13H18O4/c1-4-5-8(2)9(3)17-13-11(15)7-6-10(14)12(13)16/h6-9,16H,4-5H2,1-3H3
• InChIKey: HFYAZEGWVWRMCE-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	238.28
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione (CID 142700998) is 2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione is CCCC(C)C(C)OC1=C(O)C(=O)C=CC1=O.

What is the InChIKey of 2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione?

The InChIKey is HFYAZEGWVWRMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-5-8(2)9(3)17-13-11(15)7-6-10(14)12(13)16/h6-9,16H,4-5H2,1-3H3.

What are the key properties of 2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione?

2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 238.28 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 142700998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142700998 — identifiers, structure, computed properties (public domain)

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