6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate

C₁₉H₂₆O₄ — CID 123283995

About 6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate

6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate (PubChem CID 123283995) has the molecular formula C₁₉H₂₆O₄ and a molecular weight of 318.41 g/mol. Its IUPAC name is 6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate.

Molecular Properties

• Compound Name: 6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate
• PubChem CID: 123283995
• Molecular Formula: C₁₉H₂₆O₄
• Molecular Weight: 318.41 g/mol
• Exact Mass: 318.18
• IUPAC Name: 6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate
• SMILES: C=CC(=O)OCCCCCCOC(=O)c1cc(C)cc(C)c1C
• InChI: InChI=1S/C19H26O4/c1-5-18(20)22-10-8-6-7-9-11-23-19(21)17-13-14(2)12-15(3)16(17)4/h5,12-13H,1,6-11H2,2-4H3
• InChIKey: QWLXGKUQKOWPAL-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.41
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate?

The IUPAC name of 6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate (CID 123283995) is 6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate.

What is the SMILES notation for 6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate?

The canonical SMILES for 6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate is C=CC(=O)OCCCCCCOC(=O)c1cc(C)cc(C)c1C.

What is the InChIKey of 6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate?

The InChIKey is QWLXGKUQKOWPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-5-18(20)22-10-8-6-7-9-11-23-19(21)17-13-14(2)12-15(3)16(17)4/h5,12-13H,1,6-11H2,2-4H3.

What are the key properties of 6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate?

6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate has a molecular weight of 318.41 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate is sourced from PubChem (CID 123283995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123283995 — identifiers, structure, computed properties (public domain)

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