1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-4-(6-hydroxynaphthalen-2-yl)-2,6-dimethylheptanedioate

C34H49F3O6 — CID 58091968

IUPAC1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-4-(6-hydroxynaphthalen-2-yl)-2,6-dimethylheptanedioate
SMILESCCC(C)(CC(CC(C)C(=O)OC(C)(C)C(C)(C)C)c1ccc2cc(O)ccc2c1)C(=O)OC(C)CC(C)(O)C(F)(F)F
InChIInChI=1S/C34H49F3O6/c1-11-32(9,29(40)42-22(3)19-33(10,41)34(35,36)37)20-26(16-21(2)28(39)43-31(7,8)30(4,5)6)24-12-13-25-18-27(38)15-14-23(25)17-24/h12-15,17-18,21-22,26,38,41H,11,16,19-20H2,1-10H3
InChIKeyFUYQBXVKPZKWBF-UHFFFAOYSA-N
MW610.75 g/mol
LogP8.46
Rot. Bonds12

About 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-4-(6-hydroxynaphthalen-2-yl)-2,6-dimethylheptanedioate

1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-4-(6-hydroxynaphthalen-2-yl)-2,6-dimethylheptanedioate (PubChem CID 58091968) has the molecular formula C34H49F3O6 and a molecular weight of 610.75 g/mol. Its IUPAC name is 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-4-(6-hydroxynaphthalen-2-yl)-2,6-dimethylheptanedioate.

Molecular Properties

Compound Name1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-4-(6-hydroxynaphthalen-2-yl)-2,6-dimethylheptanedioate
PubChem CID58091968
Molecular FormulaC34H49F3O6
Molecular Weight610.75 g/mol
Exact Mass610.35
IUPAC Name1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-4-(6-hydroxynaphthalen-2-yl)-2,6-dimethylheptanedioate
SMILESCCC(C)(CC(CC(C)C(=O)OC(C)(C)C(C)(C)C)c1ccc2cc(O)ccc2c1)C(=O)OC(C)CC(C)(O)C(F)(F)F
InChIInChI=1S/C34H49F3O6/c1-11-32(9,29(40)42-22(3)19-33(10,41)34(35,36)37)20-26(16-21(2)28(39)43-31(7,8)30(4,5)6)24-12-13-25-18-27(38)15-14-23(25)17-24/h12-15,17-18,21-22,26,38,41H,11,16,19-20H2,1-10H3
InChIKeyFUYQBXVKPZKWBF-UHFFFAOYSA-N
XLogP8.46
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.75
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-4-(6-hydroxynaphthalen-2-yl)-2,6-dimethylheptanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-4-(6-hydroxynaphthalen-2-yl)-2,6-dimethylheptanedioate?
The IUPAC name of 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-4-(6-hydroxynaphthalen-2-yl)-2,6-dimethylheptanedioate (CID 58091968) is 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-4-(6-hydroxynaphthalen-2-yl)-2,6-dimethylheptanedioate.
What is the SMILES notation for 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-4-(6-hydroxynaphthalen-2-yl)-2,6-dimethylheptanedioate?
The canonical SMILES for 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-4-(6-hydroxynaphthalen-2-yl)-2,6-dimethylheptanedioate is CCC(C)(CC(CC(C)C(=O)OC(C)(C)C(C)(C)C)c1ccc2cc(O)ccc2c1)C(=O)OC(C)CC(C)(O)C(F)(F)F.
What is the InChIKey of 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-4-(6-hydroxynaphthalen-2-yl)-2,6-dimethylheptanedioate?
The InChIKey is FUYQBXVKPZKWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49F3O6/c1-11-32(9,29(40)42-22(3)19-33(10,41)34(35,36)37)20-26(16-21(2)28(39)43-31(7,8)30(4,5)6)24-12-13-25-18-27(38)15-14-23(25)17-24/h12-15,17-18,21-22,26,38,41H,11,16,19-20H2,1-10H3.
What are the key properties of 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-4-(6-hydroxynaphthalen-2-yl)-2,6-dimethylheptanedioate?
1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-4-(6-hydroxynaphthalen-2-yl)-2,6-dimethylheptanedioate has a molecular weight of 610.75 g/mol, XLogP of 8.46, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-4-(6-hydroxynaphthalen-2-yl)-2,6-dimethylheptanedioate is sourced from PubChem (CID 58091968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).