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

C39H47F18NO7 — CID 168780170

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

[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[3-[4,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pentoxy]-4-methoxyphenyl]prop-2-enoate (PubChem CID 168780170) has the molecular formula C39H47F18NO7 and a molecular weight of 983.77 g/mol. Its IUPAC name is [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[3-[4,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pentoxy]-4-methoxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[3-[4,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pentoxy]-4-methoxyphenyl]prop-2-enoate
• PubChem CID: 168780170
• Molecular Formula: C39H47F18NO7
• Molecular Weight: 983.77 g/mol
• Exact Mass: 983.31
• IUPAC Name: [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[3-[4,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pentoxy]-4-methoxyphenyl]prop-2-enoate
• SMILES: CCC(C)(C)C(=O)NC1CCC(OC(=O)/C=C/c2ccc(OC)c(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)c2)CC1
• InChI: InChI=1S/C39H47F18NO7/c1-6-30(2,3)29(60)58-24-10-12-25(13-11-24)65-28(59)15-9-23-8-14-26(61-5)27(22-23)62-19-7-16-31(4,63-20-17-32(40,41)34(44,45)36(48,49)38(52,53)54)64-21-18-33(42,43)35(46,47)37(50,51)39(55,56)57/h8-9,14-15,22,24-25H,6-7,10-13,16-21H2,1-5H3,(H,58,60)/b15-9+
• InChIKey: BIVVOVTYBMNUAB-OQLLNIDSSA-N
• XLogP: 11.74
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.77
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-[4,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pentoxy]-4-methoxyphenyl]prop-2-enoate?

The IUPAC name of [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[3-[4,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pentoxy]-4-methoxyphenyl]prop-2-enoate (CID 168780170) is [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[3-[4,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pentoxy]-4-methoxyphenyl]prop-2-enoate.

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

The canonical SMILES for [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[3-[4,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pentoxy]-4-methoxyphenyl]prop-2-enoate is CCC(C)(C)C(=O)NC1CCC(OC(=O)/C=C/c2ccc(OC)c(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)c2)CC1.

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

The InChIKey is BIVVOVTYBMNUAB-OQLLNIDSSA-N. The full InChI is InChI=1S/C39H47F18NO7/c1-6-30(2,3)29(60)58-24-10-12-25(13-11-24)65-28(59)15-9-23-8-14-26(61-5)27(22-23)62-19-7-16-31(4,63-20-17-32(40,41)34(44,45)36(48,49)38(52,53)54)64-21-18-33(42,43)35(46,47)37(50,51)39(55,56)57/h8-9,14-15,22,24-25H,6-7,10-13,16-21H2,1-5H3,(H,58,60)/b15-9+.

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

[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[3-[4,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pentoxy]-4-methoxyphenyl]prop-2-enoate has a molecular weight of 983.77 g/mol, XLogP of 11.74, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[3-[4,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pentoxy]-4-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 168780170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).