1-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-4-(6-hydroxynaphthalen-2-yl)-2,6-dimethylheptanedioate

C34H46F6O6 — CID 59584158

IUPAC1-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-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(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C34H46F6O6/c1-10-31(9,28(43)45-21(3)18-32(44,33(35,36)37)34(38,39)40)19-25(15-20(2)27(42)46-30(7,8)29(4,5)6)23-11-12-24-17-26(41)14-13-22(24)16-23/h11-14,16-17,20-21,25,41,44H,10,15,18-19H2,1-9H3
InChIKeyQISYJHGSKKRSRI-UHFFFAOYSA-N
MW664.72 g/mol
LogP9.01
Rot. Bonds12

About 1-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-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-(trifluoromethyl)pentan-2-yl] 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-4-(6-hydroxynaphthalen-2-yl)-2,6-dimethylheptanedioate (PubChem CID 59584158) has the molecular formula C34H46F6O6 and a molecular weight of 664.72 g/mol. Its IUPAC name is 1-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-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-(trifluoromethyl)pentan-2-yl] 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-4-(6-hydroxynaphthalen-2-yl)-2,6-dimethylheptanedioate
PubChem CID59584158
Molecular FormulaC34H46F6O6
Molecular Weight664.72 g/mol
Exact Mass664.32
IUPAC Name1-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-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(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C34H46F6O6/c1-10-31(9,28(43)45-21(3)18-32(44,33(35,36)37)34(38,39)40)19-25(15-20(2)27(42)46-30(7,8)29(4,5)6)23-11-12-24-17-26(41)14-13-22(24)16-23/h11-14,16-17,20-21,25,41,44H,10,15,18-19H2,1-9H3
InChIKeyQISYJHGSKKRSRI-UHFFFAOYSA-N
XLogP9.01
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.72
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-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-(trifluoromethyl)pentan-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-(trifluoromethyl)pentan-2-yl] 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-4-(6-hydroxynaphthalen-2-yl)-2,6-dimethylheptanedioate (CID 59584158) is 1-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-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-(trifluoromethyl)pentan-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-(trifluoromethyl)pentan-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(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-4-(6-hydroxynaphthalen-2-yl)-2,6-dimethylheptanedioate?
The InChIKey is QISYJHGSKKRSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46F6O6/c1-10-31(9,28(43)45-21(3)18-32(44,33(35,36)37)34(38,39)40)19-25(15-20(2)27(42)46-30(7,8)29(4,5)6)23-11-12-24-17-26(41)14-13-22(24)16-23/h11-14,16-17,20-21,25,41,44H,10,15,18-19H2,1-9H3.
What are the key properties of 1-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-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-(trifluoromethyl)pentan-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 664.72 g/mol, XLogP of 9.01, 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-(trifluoromethyl)pentan-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 59584158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).