2-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate

C71H101F5O15 — CID 164986116

About 2-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate

2-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate (PubChem CID 164986116) has the molecular formula C71H101F5O15 and a molecular weight of 1289.56 g/mol. Its IUPAC name is 2-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
• PubChem CID: 164986116
• Molecular Formula: C71H101F5O15
• Molecular Weight: 1289.56 g/mol
• Exact Mass: 1288.71
• IUPAC Name: 2-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccc(OC(F)(F)F)cc1.CCC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccc(OC(F)F)cc1.CCCCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)OCCOC(=O)C(C)(C)CC)cc1
• InChI: InChI=1S/C35H58O5.C18H21F3O5.C18H22F2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-38-32-25-22-31(23-26-32)24-27-33(36)39-29-30-40-34(37)35(3,4)6-2;1-4-17(2,3)16(23)25-12-11-24-15(22)10-7-13-5-8-14(9-6-13)26-18(19,20)21;1-4-18(2,3)16(22)24-12-11-23-15(21)10-7-13-5-8-14(9-6-13)25-17(19)20/h22-27H,5-21,28-30H2,1-4H3;5-10H,4,11-12H2,1-3H3;5-10,17H,4,11-12H2,1-3H3/b27-24+;2*10-7+
• InChIKey: GEJWPDNMARNVRQ-FKMZETLRSA-N
• XLogP: 17.81
• TPSA: 185.49 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 42
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.56
LogP ≤ 5	17.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate?

The IUPAC name of 2-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate (CID 164986116) is 2-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate.

What is the SMILES notation for 2-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate?

The canonical SMILES for 2-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccc(OC(F)(F)F)cc1.CCC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccc(OC(F)F)cc1.CCCCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)OCCOC(=O)C(C)(C)CC)cc1.

What is the InChIKey of 2-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate?

The InChIKey is GEJWPDNMARNVRQ-FKMZETLRSA-N. The full InChI is InChI=1S/C35H58O5.C18H21F3O5.C18H22F2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-38-32-25-22-31(23-26-32)24-27-33(36)39-29-30-40-34(37)35(3,4)6-2;1-4-17(2,3)16(23)25-12-11-24-15(22)10-7-13-5-8-14(9-6-13)26-18(19,20)21;1-4-18(2,3)16(22)24-12-11-23-15(21)10-7-13-5-8-14(9-6-13)25-17(19)20/h22-27H,5-21,28-30H2,1-4H3;5-10H,4,11-12H2,1-3H3;5-10,17H,4,11-12H2,1-3H3/b27-24+;2*10-7+.

What are the key properties of 2-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate?

2-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate has a molecular weight of 1289.56 g/mol, XLogP of 17.81, 42 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 164986116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).