2-[4-[2-[3,5-dimethyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl 2-methylprop-2-enoate

C31H40O6 — CID 19799411

About 2-[4-[2-[3,5-dimethyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl 2-methylprop-2-enoate

2-[4-[2-[3,5-dimethyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 19799411) has the molecular formula C31H40O6 and a molecular weight of 508.66 g/mol. Its IUPAC name is 2-[4-[2-[3,5-dimethyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[2-[3,5-dimethyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 19799411
• Molecular Formula: C31H40O6
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.28
• IUPAC Name: 2-[4-[2-[3,5-dimethyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOc1c(C)cc(C(C)(C)c2cc(C)c(OCCOC(=O)C(=C)C)c(C)c2)cc1C
• InChI: InChI=1S/C31H40O6/c1-19(2)29(32)36-13-11-34-27-21(5)15-25(16-22(27)6)31(9,10)26-17-23(7)28(24(8)18-26)35-12-14-37-30(33)20(3)4/h15-18H,1,3,11-14H2,2,4-10H3
• InChIKey: KDMMLTJHRPCZMH-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[4-[2-[3,5-dimethyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[4-[2-[3,5-dimethyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl 2-methylprop-2-enoate (CID 19799411) is 2-[4-[2-[3,5-dimethyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[4-[2-[3,5-dimethyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[4-[2-[3,5-dimethyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1c(C)cc(C(C)(C)c2cc(C)c(OCCOC(=O)C(=C)C)c(C)c2)cc1C.

What is the InChIKey of 2-[4-[2-[3,5-dimethyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is KDMMLTJHRPCZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O6/c1-19(2)29(32)36-13-11-34-27-21(5)15-25(16-22(27)6)31(9,10)26-17-23(7)28(24(8)18-26)35-12-14-37-30(33)20(3)4/h15-18H,1,3,11-14H2,2,4-10H3.

What are the key properties of 2-[4-[2-[3,5-dimethyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl 2-methylprop-2-enoate?

2-[4-[2-[3,5-dimethyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 508.66 g/mol, XLogP of 6.24, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3,5-dimethyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 19799411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).