[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)cyclopentyl]oxyethoxy]phenyl]prop-2-enoate

C34H44F9NO6 — CID 168780154

About [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)cyclopentyl]oxyethoxy]phenyl]prop-2-enoate

[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)cyclopentyl]oxyethoxy]phenyl]prop-2-enoate (PubChem CID 168780154) has the molecular formula C34H44F9NO6 and a molecular weight of 733.71 g/mol. Its IUPAC name is [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)cyclopentyl]oxyethoxy]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)cyclopentyl]oxyethoxy]phenyl]prop-2-enoate
• PubChem CID: 168780154
• Molecular Formula: C34H44F9NO6
• Molecular Weight: 733.71 g/mol
• Exact Mass: 733.30
• IUPAC Name: [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)cyclopentyl]oxyethoxy]phenyl]prop-2-enoate
• SMILES: CCC(C)(C)C(=O)NC1CCC(OC(=O)/C=C/c2ccc(OCCOC3(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC3)cc2)CC1
• InChI: InChI=1S/C34H44F9NO6/c1-4-29(2,3)28(46)44-24-10-14-26(15-11-24)50-27(45)16-9-23-7-12-25(13-8-23)47-21-22-49-30(17-5-6-18-30)48-20-19-31(35,36)32(37,38)33(39,40)34(41,42)43/h7-9,12-13,16,24,26H,4-6,10-11,14-15,17-22H2,1-3H3,(H,44,46)/b16-9+
• InChIKey: VZUOHVBAAWPSKK-CXUHLZMHSA-N
• XLogP: 8.65
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.71
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)cyclopentyl]oxyethoxy]phenyl]prop-2-enoate?

The IUPAC name of [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)cyclopentyl]oxyethoxy]phenyl]prop-2-enoate (CID 168780154) is [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)cyclopentyl]oxyethoxy]phenyl]prop-2-enoate.

What is the SMILES notation for [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)cyclopentyl]oxyethoxy]phenyl]prop-2-enoate?

The canonical SMILES for [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)cyclopentyl]oxyethoxy]phenyl]prop-2-enoate is CCC(C)(C)C(=O)NC1CCC(OC(=O)/C=C/c2ccc(OCCOC3(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC3)cc2)CC1.

What is the InChIKey of [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)cyclopentyl]oxyethoxy]phenyl]prop-2-enoate?

The InChIKey is VZUOHVBAAWPSKK-CXUHLZMHSA-N. The full InChI is InChI=1S/C34H44F9NO6/c1-4-29(2,3)28(46)44-24-10-14-26(15-11-24)50-27(45)16-9-23-7-12-25(13-8-23)47-21-22-49-30(17-5-6-18-30)48-20-19-31(35,36)32(37,38)33(39,40)34(41,42)43/h7-9,12-13,16,24,26H,4-6,10-11,14-15,17-22H2,1-3H3,(H,44,46)/b16-9+.

What are the key properties of [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)cyclopentyl]oxyethoxy]phenyl]prop-2-enoate?

[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)cyclopentyl]oxyethoxy]phenyl]prop-2-enoate has a molecular weight of 733.71 g/mol, XLogP of 8.65, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)cyclopentyl]oxyethoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 168780154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).