(2-methyl-2-adamantyl) 4-cyano-2-[2-(2-fluoro-4-hydroxy-6-methylphenyl)-2-methylpropyl]-2,4-dimethylhexanoate

C31H44FNO3 — CID 59109567

IUPAC(2-methyl-2-adamantyl) 4-cyano-2-[2-(2-fluoro-4-hydroxy-6-methylphenyl)-2-methylpropyl]-2,4-dimethylhexanoate
SMILESCCC(C)(C#N)CC(C)(CC(C)(C)c1c(C)cc(O)cc1F)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H44FNO3/c1-8-29(5,18-33)17-30(6,16-28(3,4)26-19(2)9-24(34)15-25(26)32)27(35)36-31(7)22-11-20-10-21(13-22)14-23(31)12-20/h9,15,20-23,34H,8,10-14,16-17H2,1-7H3
InChIKeyQGLWLTBPZSSLSC-UHFFFAOYSA-N
MW497.70 g/mol
LogP7.60
Rot. Bonds8

About (2-methyl-2-adamantyl) 4-cyano-2-[2-(2-fluoro-4-hydroxy-6-methylphenyl)-2-methylpropyl]-2,4-dimethylhexanoate

(2-methyl-2-adamantyl) 4-cyano-2-[2-(2-fluoro-4-hydroxy-6-methylphenyl)-2-methylpropyl]-2,4-dimethylhexanoate (PubChem CID 59109567) has the molecular formula C31H44FNO3 and a molecular weight of 497.70 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 4-cyano-2-[2-(2-fluoro-4-hydroxy-6-methylphenyl)-2-methylpropyl]-2,4-dimethylhexanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 4-cyano-2-[2-(2-fluoro-4-hydroxy-6-methylphenyl)-2-methylpropyl]-2,4-dimethylhexanoate
PubChem CID59109567
Molecular FormulaC31H44FNO3
Molecular Weight497.70 g/mol
Exact Mass497.33
IUPAC Name(2-methyl-2-adamantyl) 4-cyano-2-[2-(2-fluoro-4-hydroxy-6-methylphenyl)-2-methylpropyl]-2,4-dimethylhexanoate
SMILESCCC(C)(C#N)CC(C)(CC(C)(C)c1c(C)cc(O)cc1F)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H44FNO3/c1-8-29(5,18-33)17-30(6,16-28(3,4)26-19(2)9-24(34)15-25(26)32)27(35)36-31(7)22-11-20-10-21(13-22)14-23(31)12-20/h9,15,20-23,34H,8,10-14,16-17H2,1-7H3
InChIKeyQGLWLTBPZSSLSC-UHFFFAOYSA-N
XLogP7.60
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.70
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 4-cyano-2-[2-(2-fluoro-4-hydroxy-6-methylphenyl)-2-methylpropyl]-2,4-dimethylhexanoate?
The IUPAC name of (2-methyl-2-adamantyl) 4-cyano-2-[2-(2-fluoro-4-hydroxy-6-methylphenyl)-2-methylpropyl]-2,4-dimethylhexanoate (CID 59109567) is (2-methyl-2-adamantyl) 4-cyano-2-[2-(2-fluoro-4-hydroxy-6-methylphenyl)-2-methylpropyl]-2,4-dimethylhexanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 4-cyano-2-[2-(2-fluoro-4-hydroxy-6-methylphenyl)-2-methylpropyl]-2,4-dimethylhexanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 4-cyano-2-[2-(2-fluoro-4-hydroxy-6-methylphenyl)-2-methylpropyl]-2,4-dimethylhexanoate is CCC(C)(C#N)CC(C)(CC(C)(C)c1c(C)cc(O)cc1F)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 4-cyano-2-[2-(2-fluoro-4-hydroxy-6-methylphenyl)-2-methylpropyl]-2,4-dimethylhexanoate?
The InChIKey is QGLWLTBPZSSLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44FNO3/c1-8-29(5,18-33)17-30(6,16-28(3,4)26-19(2)9-24(34)15-25(26)32)27(35)36-31(7)22-11-20-10-21(13-22)14-23(31)12-20/h9,15,20-23,34H,8,10-14,16-17H2,1-7H3.
What are the key properties of (2-methyl-2-adamantyl) 4-cyano-2-[2-(2-fluoro-4-hydroxy-6-methylphenyl)-2-methylpropyl]-2,4-dimethylhexanoate?
(2-methyl-2-adamantyl) 4-cyano-2-[2-(2-fluoro-4-hydroxy-6-methylphenyl)-2-methylpropyl]-2,4-dimethylhexanoate has a molecular weight of 497.70 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 4-cyano-2-[2-(2-fluoro-4-hydroxy-6-methylphenyl)-2-methylpropyl]-2,4-dimethylhexanoate is sourced from PubChem (CID 59109567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).