2-[[3,5-bis(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]methoxy]ethyl 2-methylprop-2-enoate

C25H40O4 — CID 54492077

About 2-[[3,5-bis(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]methoxy]ethyl 2-methylprop-2-enoate

2-[[3,5-bis(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]methoxy]ethyl 2-methylprop-2-enoate (PubChem CID 54492077) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 2-[[3,5-bis(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]methoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[[3,5-bis(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]methoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 54492077
• Molecular Formula: C25H40O4
• Molecular Weight: 404.59 g/mol
• Exact Mass: 404.29
• IUPAC Name: 2-[[3,5-bis(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]methoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOCc1cc(C(C)(C)C(C)C)c(O)c(C(C)(C)C(C)C)c1
• InChI: InChI=1S/C25H40O4/c1-16(2)23(27)29-12-11-28-15-19-13-20(24(7,8)17(3)4)22(26)21(14-19)25(9,10)18(5)6/h13-14,17-18,26H,1,11-12,15H2,2-10H3
• InChIKey: XWLALPCYULEJIM-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.59
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
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 2-[[3,5-bis(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]methoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[[3,5-bis(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]methoxy]ethyl 2-methylprop-2-enoate (CID 54492077) is 2-[[3,5-bis(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]methoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[[3,5-bis(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]methoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[[3,5-bis(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]methoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOCc1cc(C(C)(C)C(C)C)c(O)c(C(C)(C)C(C)C)c1.

What is the InChIKey of 2-[[3,5-bis(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]methoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is XWLALPCYULEJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-16(2)23(27)29-12-11-28-15-19-13-20(24(7,8)17(3)4)22(26)21(14-19)25(9,10)18(5)6/h13-14,17-18,26H,1,11-12,15H2,2-10H3.

What are the key properties of 2-[[3,5-bis(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]methoxy]ethyl 2-methylprop-2-enoate?

2-[[3,5-bis(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]methoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 404.59 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,5-bis(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]methoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 54492077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).