(6-methyl-5,8-dioxonaphthalen-1-yl) dodecanoate

C₂₃H₃₀O₄ — CID 127037030

About (6-methyl-5,8-dioxonaphthalen-1-yl) dodecanoate

(6-methyl-5,8-dioxonaphthalen-1-yl) dodecanoate (PubChem CID 127037030) has the molecular formula C₂₃H₃₀O₄ and a molecular weight of 370.49 g/mol. Its IUPAC name is (6-methyl-5,8-dioxonaphthalen-1-yl) dodecanoate.

Molecular Properties

• Compound Name: (6-methyl-5,8-dioxonaphthalen-1-yl) dodecanoate
• PubChem CID: 127037030
• Molecular Formula: C₂₃H₃₀O₄
• Molecular Weight: 370.49 g/mol
• Exact Mass: 370.21
• IUPAC Name: (6-methyl-5,8-dioxonaphthalen-1-yl) dodecanoate
• SMILES: CCCCCCCCCCCC(=O)Oc1cccc2c1C(=O)C=C(C)C2=O
• InChI: InChI=1S/C23H30O4/c1-3-4-5-6-7-8-9-10-11-15-21(25)27-20-14-12-13-18-22(20)19(24)16-17(2)23(18)26/h12-14,16H,3-11,15H2,1-2H3
• InChIKey: JARFXOAFLOOJHW-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.49
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6-methyl-5,8-dioxonaphthalen-1-yl) dodecanoate?

The IUPAC name of (6-methyl-5,8-dioxonaphthalen-1-yl) dodecanoate (CID 127037030) is (6-methyl-5,8-dioxonaphthalen-1-yl) dodecanoate.

What is the SMILES notation for (6-methyl-5,8-dioxonaphthalen-1-yl) dodecanoate?

The canonical SMILES for (6-methyl-5,8-dioxonaphthalen-1-yl) dodecanoate is CCCCCCCCCCCC(=O)Oc1cccc2c1C(=O)C=C(C)C2=O.

What is the InChIKey of (6-methyl-5,8-dioxonaphthalen-1-yl) dodecanoate?

The InChIKey is JARFXOAFLOOJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4/c1-3-4-5-6-7-8-9-10-11-15-21(25)27-20-14-12-13-18-22(20)19(24)16-17(2)23(18)26/h12-14,16H,3-11,15H2,1-2H3.

What are the key properties of (6-methyl-5,8-dioxonaphthalen-1-yl) dodecanoate?

(6-methyl-5,8-dioxonaphthalen-1-yl) dodecanoate has a molecular weight of 370.49 g/mol, XLogP of 5.84, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6-methyl-5,8-dioxonaphthalen-1-yl) dodecanoate is sourced from PubChem (CID 127037030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 127037030 — identifiers, structure, computed properties (public domain)

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