[2-methyl-3-(phenoxymethyl)-4-[2,3,3-trimethyl-7-[2-methyl-4-[3-[3-methyl-3-[5,5,6-trimethyl-6-[3-methyl-2-(phenoxymethyl)-3-prop-2-enoyloxybutoxy]heptoxy]butoxy]phenoxy]butan-2-yl]oxyheptan-2-yl]oxybutan-2-yl] prop-2-enoate

C66H102O12 — CID 123466130

About [2-methyl-3-(phenoxymethyl)-4-[2,3,3-trimethyl-7-[2-methyl-4-[3-[3-methyl-3-[5,5,6-trimethyl-6-[3-methyl-2-(phenoxymethyl)-3-prop-2-enoyloxybutoxy]heptoxy]butoxy]phenoxy]butan-2-yl]oxyheptan-2-yl]oxybutan-2-yl] prop-2-enoate

[2-methyl-3-(phenoxymethyl)-4-[2,3,3-trimethyl-7-[2-methyl-4-[3-[3-methyl-3-[5,5,6-trimethyl-6-[3-methyl-2-(phenoxymethyl)-3-prop-2-enoyloxybutoxy]heptoxy]butoxy]phenoxy]butan-2-yl]oxyheptan-2-yl]oxybutan-2-yl] prop-2-enoate (PubChem CID 123466130) has the molecular formula C66H102O12 and a molecular weight of 1087.53 g/mol. Its IUPAC name is [2-methyl-3-(phenoxymethyl)-4-[2,3,3-trimethyl-7-[2-methyl-4-[3-[3-methyl-3-[5,5,6-trimethyl-6-[3-methyl-2-(phenoxymethyl)-3-prop-2-enoyloxybutoxy]heptoxy]butoxy]phenoxy]butan-2-yl]oxyheptan-2-yl]oxybutan-2-yl] prop-2-enoate.

Molecular Properties

• Compound Name: [2-methyl-3-(phenoxymethyl)-4-[2,3,3-trimethyl-7-[2-methyl-4-[3-[3-methyl-3-[5,5,6-trimethyl-6-[3-methyl-2-(phenoxymethyl)-3-prop-2-enoyloxybutoxy]heptoxy]butoxy]phenoxy]butan-2-yl]oxyheptan-2-yl]oxybutan-2-yl] prop-2-enoate
• PubChem CID: 123466130
• Molecular Formula: C66H102O12
• Molecular Weight: 1087.53 g/mol
• Exact Mass: 1086.74
• IUPAC Name: [2-methyl-3-(phenoxymethyl)-4-[2,3,3-trimethyl-7-[2-methyl-4-[3-[3-methyl-3-[5,5,6-trimethyl-6-[3-methyl-2-(phenoxymethyl)-3-prop-2-enoyloxybutoxy]heptoxy]butoxy]phenoxy]butan-2-yl]oxyheptan-2-yl]oxybutan-2-yl] prop-2-enoate
• SMILES: C=CC(=O)OC(C)(C)C(COc1ccccc1)COC(C)(C)C(C)(C)CCCCOC(C)(C)CCOc1cccc(OCCC(C)(C)OCCCCC(C)(C)C(C)(C)OCC(COc2ccccc2)C(C)(C)OC(=O)C=C)c1
• InChI: InChI=1S/C66H102O12/c1-19-57(67)77-63(11,12)51(47-71-53-32-23-21-24-33-53)49-75-65(15,16)59(3,4)38-27-29-42-73-61(7,8)40-44-69-55-36-31-37-56(46-55)70-45-41-62(9,10)74-43-30-28-39-60(5,6)66(17,18)76-50-52(64(13,14)78-58(68)20-2)48-72-54-34-25-22-26-35-54/h19-26,31-37,46,51-52H,1-2,27-30,38-45,47-50H2,3-18H3
• InChIKey: SYSLNZULDZDEQL-UHFFFAOYSA-N
• XLogP: 15.20
• TPSA: 126.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 40
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.53
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-methyl-3-(phenoxymethyl)-4-[2,3,3-trimethyl-7-[2-methyl-4-[3-[3-methyl-3-[5,5,6-trimethyl-6-[3-methyl-2-(phenoxymethyl)-3-prop-2-enoyloxybutoxy]heptoxy]butoxy]phenoxy]butan-2-yl]oxyheptan-2-yl]oxybutan-2-yl] prop-2-enoate?

The IUPAC name of [2-methyl-3-(phenoxymethyl)-4-[2,3,3-trimethyl-7-[2-methyl-4-[3-[3-methyl-3-[5,5,6-trimethyl-6-[3-methyl-2-(phenoxymethyl)-3-prop-2-enoyloxybutoxy]heptoxy]butoxy]phenoxy]butan-2-yl]oxyheptan-2-yl]oxybutan-2-yl] prop-2-enoate (CID 123466130) is [2-methyl-3-(phenoxymethyl)-4-[2,3,3-trimethyl-7-[2-methyl-4-[3-[3-methyl-3-[5,5,6-trimethyl-6-[3-methyl-2-(phenoxymethyl)-3-prop-2-enoyloxybutoxy]heptoxy]butoxy]phenoxy]butan-2-yl]oxyheptan-2-yl]oxybutan-2-yl] prop-2-enoate.

What is the SMILES notation for [2-methyl-3-(phenoxymethyl)-4-[2,3,3-trimethyl-7-[2-methyl-4-[3-[3-methyl-3-[5,5,6-trimethyl-6-[3-methyl-2-(phenoxymethyl)-3-prop-2-enoyloxybutoxy]heptoxy]butoxy]phenoxy]butan-2-yl]oxyheptan-2-yl]oxybutan-2-yl] prop-2-enoate?

The canonical SMILES for [2-methyl-3-(phenoxymethyl)-4-[2,3,3-trimethyl-7-[2-methyl-4-[3-[3-methyl-3-[5,5,6-trimethyl-6-[3-methyl-2-(phenoxymethyl)-3-prop-2-enoyloxybutoxy]heptoxy]butoxy]phenoxy]butan-2-yl]oxyheptan-2-yl]oxybutan-2-yl] prop-2-enoate is C=CC(=O)OC(C)(C)C(COc1ccccc1)COC(C)(C)C(C)(C)CCCCOC(C)(C)CCOc1cccc(OCCC(C)(C)OCCCCC(C)(C)C(C)(C)OCC(COc2ccccc2)C(C)(C)OC(=O)C=C)c1.

What is the InChIKey of [2-methyl-3-(phenoxymethyl)-4-[2,3,3-trimethyl-7-[2-methyl-4-[3-[3-methyl-3-[5,5,6-trimethyl-6-[3-methyl-2-(phenoxymethyl)-3-prop-2-enoyloxybutoxy]heptoxy]butoxy]phenoxy]butan-2-yl]oxyheptan-2-yl]oxybutan-2-yl] prop-2-enoate?

The InChIKey is SYSLNZULDZDEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H102O12/c1-19-57(67)77-63(11,12)51(47-71-53-32-23-21-24-33-53)49-75-65(15,16)59(3,4)38-27-29-42-73-61(7,8)40-44-69-55-36-31-37-56(46-55)70-45-41-62(9,10)74-43-30-28-39-60(5,6)66(17,18)76-50-52(64(13,14)78-58(68)20-2)48-72-54-34-25-22-26-35-54/h19-26,31-37,46,51-52H,1-2,27-30,38-45,47-50H2,3-18H3.

What are the key properties of [2-methyl-3-(phenoxymethyl)-4-[2,3,3-trimethyl-7-[2-methyl-4-[3-[3-methyl-3-[5,5,6-trimethyl-6-[3-methyl-2-(phenoxymethyl)-3-prop-2-enoyloxybutoxy]heptoxy]butoxy]phenoxy]butan-2-yl]oxyheptan-2-yl]oxybutan-2-yl] prop-2-enoate?

[2-methyl-3-(phenoxymethyl)-4-[2,3,3-trimethyl-7-[2-methyl-4-[3-[3-methyl-3-[5,5,6-trimethyl-6-[3-methyl-2-(phenoxymethyl)-3-prop-2-enoyloxybutoxy]heptoxy]butoxy]phenoxy]butan-2-yl]oxyheptan-2-yl]oxybutan-2-yl] prop-2-enoate has a molecular weight of 1087.53 g/mol, XLogP of 15.20, 40 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-3-(phenoxymethyl)-4-[2,3,3-trimethyl-7-[2-methyl-4-[3-[3-methyl-3-[5,5,6-trimethyl-6-[3-methyl-2-(phenoxymethyl)-3-prop-2-enoyloxybutoxy]heptoxy]butoxy]phenoxy]butan-2-yl]oxyheptan-2-yl]oxybutan-2-yl] prop-2-enoate is sourced from PubChem (CID 123466130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).