5-(3,5-dimethylbenzoyl)oxypentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate

C48H60F3O15S- — CID 123321430

IUPAC5-(3,5-dimethylbenzoyl)oxypentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate
SMILESCc1cc(C)cc(C(=O)OCCCCCOC(=O)c2cc(C)cc(C)c2)c1.O=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C24H32O8.C23H28O4.CHF3O3S/c1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;1-16-10-17(2)13-20(12-16)22(24)26-8-6-5-7-9-27-23(25)21-14-18(3)11-19(4)15-21;2-1(3,4)8(5,6)7/h1-8H,9-20H2;10-15H,5-9H2,1-4H3;(H,5,6,7)/p-1
InChIKeyWVDYTHXTBIKBCV-UHFFFAOYSA-M
MW966.05 g/mol
LogP8.14
Rot. Bonds8

About 5-(3,5-dimethylbenzoyl)oxypentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate

5-(3,5-dimethylbenzoyl)oxypentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate (PubChem CID 123321430) has the molecular formula C48H60F3O15S- and a molecular weight of 966.05 g/mol. Its IUPAC name is 5-(3,5-dimethylbenzoyl)oxypentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate.

Molecular Properties

Compound Name5-(3,5-dimethylbenzoyl)oxypentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate
PubChem CID123321430
Molecular FormulaC48H60F3O15S-
Molecular Weight966.05 g/mol
Exact Mass965.36
IUPAC Name5-(3,5-dimethylbenzoyl)oxypentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate
SMILESCc1cc(C)cc(C(=O)OCCCCCOC(=O)c2cc(C)cc(C)c2)c1.O=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C24H32O8.C23H28O4.CHF3O3S/c1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;1-16-10-17(2)13-20(12-16)22(24)26-8-6-5-7-9-27-23(25)21-14-18(3)11-19(4)15-21;2-1(3,4)8(5,6)7/h1-8H,9-20H2;10-15H,5-9H2,1-4H3;(H,5,6,7)/p-1
InChIKeyWVDYTHXTBIKBCV-UHFFFAOYSA-M
XLogP8.14
TPSA183.64 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.05
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 5-(3,5-dimethylbenzoyl)oxypentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate with MolForge

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Related Compounds

3-Trifluoromethylbenzoic acid, 2-isopropoxyphenyl ester
CID 530853
1,2-Benzenediol, o-(2,6-difluorobenzoyl)-o'-(3-methylbenzoyl)-
CID 91710438
1,2-Benzenediol, o-(2-methylbenzoyl)-o'-(trans-3-trifluoromethylcinnamoyl)-
CID 91710460
1,2-Benzenediol, o-(4-butylbenzoyl)-o'-(trans-3-trifluoromethylcinnamoyl)-
CID 91723764
1,2-Benzendiol, O-phenylacetyl-O'-(trans-3-trifluoromethylcinnamoyl)-
CID 91732601
[4-[3,4-Difluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 18979437
[4-[4-Fluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 18979629
(4-Butylphenyl) 4-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3-(trifluoromethyl)benzoate
CID 90268508
(4-Heptylphenyl) 4-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3-(trifluoromethyl)benzoate
CID 90268523
(4-Nonylphenyl) 4-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3-(trifluoromethyl)benzoate
CID 90268566
(4-Decylphenyl) 4-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3-(trifluoromethyl)benzoate
CID 122691703
(4-Octylphenyl) 4-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3-(trifluoromethyl)benzoate
CID 137419374

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylbenzoyl)oxypentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate?
The IUPAC name of 5-(3,5-dimethylbenzoyl)oxypentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate (CID 123321430) is 5-(3,5-dimethylbenzoyl)oxypentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate.
What is the SMILES notation for 5-(3,5-dimethylbenzoyl)oxypentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate?
The canonical SMILES for 5-(3,5-dimethylbenzoyl)oxypentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate is Cc1cc(C)cc(C(=O)OCCCCCOC(=O)c2cc(C)cc(C)c2)c1.O=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of 5-(3,5-dimethylbenzoyl)oxypentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate?
The InChIKey is WVDYTHXTBIKBCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H32O8.C23H28O4.CHF3O3S/c1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;1-16-10-17(2)13-20(12-16)22(24)26-8-6-5-7-9-27-23(25)21-14-18(3)11-19(4)15-21;2-1(3,4)8(5,6)7/h1-8H,9-20H2;10-15H,5-9H2,1-4H3;(H,5,6,7)/p-1.
What are the key properties of 5-(3,5-dimethylbenzoyl)oxypentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate?
5-(3,5-dimethylbenzoyl)oxypentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate has a molecular weight of 966.05 g/mol, XLogP of 8.14, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylbenzoyl)oxypentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate is sourced from PubChem (CID 123321430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).