(2-ethyl-2-adamantyl) 6-(4-hydroxyphenyl)-2-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]octanoate;methane

C42H71F3O4 — CID 158435215

IUPAC(2-ethyl-2-adamantyl) 6-(4-hydroxyphenyl)-2-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]octanoate;methane
SMILESC.C.C.C.C.C.CCC(CC(CC(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3)c1ccc(C(C)(O)C(F)(F)F)cc1)c1ccc(O)cc1
InChIInChI=1S/C36H47F3O4.6CH4/c1-5-25(26-9-13-32(40)14-10-26)21-28(27-7-11-29(12-8-27)34(4,42)36(37,38)39)15-22(3)33(41)43-35(6-2)30-17-23-16-24(19-30)20-31(35)18-23;;;;;;/h7-14,22-25,28,30-31,40,42H,5-6,15-21H2,1-4H3;6*1H4
InChIKeyHCDJUXGCTGSNCA-UHFFFAOYSA-N
MW697.02 g/mol
LogP12.82
Rot. Bonds11

About (2-ethyl-2-adamantyl) 6-(4-hydroxyphenyl)-2-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]octanoate;methane

(2-ethyl-2-adamantyl) 6-(4-hydroxyphenyl)-2-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]octanoate;methane (PubChem CID 158435215) has the molecular formula C42H71F3O4 and a molecular weight of 697.02 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 6-(4-hydroxyphenyl)-2-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]octanoate;methane.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 6-(4-hydroxyphenyl)-2-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]octanoate;methane
PubChem CID158435215
Molecular FormulaC42H71F3O4
Molecular Weight697.02 g/mol
Exact Mass696.53
IUPAC Name(2-ethyl-2-adamantyl) 6-(4-hydroxyphenyl)-2-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]octanoate;methane
SMILESC.C.C.C.C.C.CCC(CC(CC(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3)c1ccc(C(C)(O)C(F)(F)F)cc1)c1ccc(O)cc1
InChIInChI=1S/C36H47F3O4.6CH4/c1-5-25(26-9-13-32(40)14-10-26)21-28(27-7-11-29(12-8-27)34(4,42)36(37,38)39)15-22(3)33(41)43-35(6-2)30-17-23-16-24(19-30)20-31(35)18-23;;;;;;/h7-14,22-25,28,30-31,40,42H,5-6,15-21H2,1-4H3;6*1H4
InChIKeyHCDJUXGCTGSNCA-UHFFFAOYSA-N
XLogP12.82
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.02
LogP ≤ 512.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 6-(4-hydroxyphenyl)-2-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]octanoate;methane?
The IUPAC name of (2-ethyl-2-adamantyl) 6-(4-hydroxyphenyl)-2-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]octanoate;methane (CID 158435215) is (2-ethyl-2-adamantyl) 6-(4-hydroxyphenyl)-2-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]octanoate;methane.
What is the SMILES notation for (2-ethyl-2-adamantyl) 6-(4-hydroxyphenyl)-2-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]octanoate;methane?
The canonical SMILES for (2-ethyl-2-adamantyl) 6-(4-hydroxyphenyl)-2-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]octanoate;methane is C.C.C.C.C.C.CCC(CC(CC(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3)c1ccc(C(C)(O)C(F)(F)F)cc1)c1ccc(O)cc1.
What is the InChIKey of (2-ethyl-2-adamantyl) 6-(4-hydroxyphenyl)-2-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]octanoate;methane?
The InChIKey is HCDJUXGCTGSNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F3O4.6CH4/c1-5-25(26-9-13-32(40)14-10-26)21-28(27-7-11-29(12-8-27)34(4,42)36(37,38)39)15-22(3)33(41)43-35(6-2)30-17-23-16-24(19-30)20-31(35)18-23;;;;;;/h7-14,22-25,28,30-31,40,42H,5-6,15-21H2,1-4H3;6*1H4.
What are the key properties of (2-ethyl-2-adamantyl) 6-(4-hydroxyphenyl)-2-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]octanoate;methane?
(2-ethyl-2-adamantyl) 6-(4-hydroxyphenyl)-2-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]octanoate;methane has a molecular weight of 697.02 g/mol, XLogP of 12.82, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 6-(4-hydroxyphenyl)-2-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]octanoate;methane is sourced from PubChem (CID 158435215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).