[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[4,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pentoxy]phenyl]prop-2-enoate

C38H45F18NO6 — CID 168780173

About [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[4,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pentoxy]phenyl]prop-2-enoate

[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[4,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pentoxy]phenyl]prop-2-enoate (PubChem CID 168780173) has the molecular formula C38H45F18NO6 and a molecular weight of 953.74 g/mol. Its IUPAC name is [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[4,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pentoxy]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[4,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pentoxy]phenyl]prop-2-enoate
• PubChem CID: 168780173
• Molecular Formula: C38H45F18NO6
• Molecular Weight: 953.74 g/mol
• Exact Mass: 953.30
• IUPAC Name: [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[4,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pentoxy]phenyl]prop-2-enoate
• SMILES: CCC(C)(C)C(=O)NC1CCC(OC(=O)/C=C/c2ccc(OCCCC(C)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C38H45F18NO6/c1-5-29(2,3)28(59)57-24-10-14-26(15-11-24)63-27(58)16-9-23-7-12-25(13-8-23)60-20-6-17-30(4,61-21-18-31(39,40)33(43,44)35(47,48)37(51,52)53)62-22-19-32(41,42)34(45,46)36(49,50)38(54,55)56/h7-9,12-13,16,24,26H,5-6,10-11,14-15,17-22H2,1-4H3,(H,57,59)/b16-9+
• InChIKey: QKFYKUOUJJVSPS-CXUHLZMHSA-N
• XLogP: 11.73
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.74
LogP ≤ 5	11.73
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-[4,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pentoxy]phenyl]prop-2-enoate?

The IUPAC name of [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[4,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pentoxy]phenyl]prop-2-enoate (CID 168780173) is [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[4,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pentoxy]phenyl]prop-2-enoate.

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

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

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

The InChIKey is QKFYKUOUJJVSPS-CXUHLZMHSA-N. The full InChI is InChI=1S/C38H45F18NO6/c1-5-29(2,3)28(59)57-24-10-14-26(15-11-24)63-27(58)16-9-23-7-12-25(13-8-23)60-20-6-17-30(4,61-21-18-31(39,40)33(43,44)35(47,48)37(51,52)53)62-22-19-32(41,42)34(45,46)36(49,50)38(54,55)56/h7-9,12-13,16,24,26H,5-6,10-11,14-15,17-22H2,1-4H3,(H,57,59)/b16-9+.

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

[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[4,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pentoxy]phenyl]prop-2-enoate has a molecular weight of 953.74 g/mol, XLogP of 11.73, 23 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-[4,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pentoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 168780173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).