methyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propanoate

C17H27F3O3 — CID 23534660

IUPACmethyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propanoate
SMILESCOC(=O)C(C)CC1C(C)C2CC(CC(C)(O)C(F)(F)F)C1C2
InChIInChI=1S/C17H27F3O3/c1-9(15(21)23-4)5-13-10(2)11-6-12(14(13)7-11)8-16(3,22)17(18,19)20/h9-14,22H,5-8H2,1-4H3
InChIKeyPQIQIMUDTPCCMY-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.80
Rot. Bonds5

About methyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propanoate

methyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propanoate (PubChem CID 23534660) has the molecular formula C17H27F3O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propanoate
PubChem CID23534660
Molecular FormulaC17H27F3O3
Molecular Weight336.39 g/mol
Exact Mass336.19
IUPAC Namemethyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propanoate
SMILESCOC(=O)C(C)CC1C(C)C2CC(CC(C)(O)C(F)(F)F)C1C2
InChIInChI=1S/C17H27F3O3/c1-9(15(21)23-4)5-13-10(2)11-6-12(14(13)7-11)8-16(3,22)17(18,19)20/h9-14,22H,5-8H2,1-4H3
InChIKeyPQIQIMUDTPCCMY-UHFFFAOYSA-N
XLogP3.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propanoate?
The IUPAC name of methyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propanoate (CID 23534660) is methyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propanoate?
The canonical SMILES for methyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propanoate is COC(=O)C(C)CC1C(C)C2CC(CC(C)(O)C(F)(F)F)C1C2.
What is the InChIKey of methyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propanoate?
The InChIKey is PQIQIMUDTPCCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3O3/c1-9(15(21)23-4)5-13-10(2)11-6-12(14(13)7-11)8-16(3,22)17(18,19)20/h9-14,22H,5-8H2,1-4H3.
What are the key properties of methyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propanoate?
methyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propanoate has a molecular weight of 336.39 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propanoate is sourced from PubChem (CID 23534660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).