(5,5,6-trifluoro-6-methylheptyl) 3-(3-bicyclo[3.3.1]nonanyl)propanoate

C20H33F3O2 — CID 146948820

IUPAC(5,5,6-trifluoro-6-methylheptyl) 3-(3-bicyclo[3.3.1]nonanyl)propanoate
SMILESCC(C)(F)C(F)(F)CCCCOC(=O)CCC1CC2CCCC(C2)C1
InChIInChI=1S/C20H33F3O2/c1-19(2,21)20(22,23)10-3-4-11-25-18(24)9-8-17-13-15-6-5-7-16(12-15)14-17/h15-17H,3-14H2,1-2H3
InChIKeyAIIBLKTYAXSRHB-UHFFFAOYSA-N
MW362.48 g/mol
LogP6.08
Rot. Bonds9

About (5,5,6-trifluoro-6-methylheptyl) 3-(3-bicyclo[3.3.1]nonanyl)propanoate

(5,5,6-trifluoro-6-methylheptyl) 3-(3-bicyclo[3.3.1]nonanyl)propanoate (PubChem CID 146948820) has the molecular formula C20H33F3O2 and a molecular weight of 362.48 g/mol. Its IUPAC name is (5,5,6-trifluoro-6-methylheptyl) 3-(3-bicyclo[3.3.1]nonanyl)propanoate.

Molecular Properties

Compound Name(5,5,6-trifluoro-6-methylheptyl) 3-(3-bicyclo[3.3.1]nonanyl)propanoate
PubChem CID146948820
Molecular FormulaC20H33F3O2
Molecular Weight362.48 g/mol
Exact Mass362.24
IUPAC Name(5,5,6-trifluoro-6-methylheptyl) 3-(3-bicyclo[3.3.1]nonanyl)propanoate
SMILESCC(C)(F)C(F)(F)CCCCOC(=O)CCC1CC2CCCC(C2)C1
InChIInChI=1S/C20H33F3O2/c1-19(2,21)20(22,23)10-3-4-11-25-18(24)9-8-17-13-15-6-5-7-16(12-15)14-17/h15-17H,3-14H2,1-2H3
InChIKeyAIIBLKTYAXSRHB-UHFFFAOYSA-N
XLogP6.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.48
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5,5,6-trifluoro-6-methylheptyl) 3-(3-bicyclo[3.3.1]nonanyl)propanoate with MolForge

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Related Compounds

3-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-1,1,2,2-tetrafluoropropane-1-sulfonic acid
CID 148605201
2-(trifluoromethylsulfanylamino)propyl 3-(3-bicyclo[3.3.1]nonanyl)propanoate
CID 129082408
2-(1-methoxyethoxy)ethyl 3-cyclopentylpropanoate
CID 20729083
6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate
CID 89280251
5,5,6,6,6-pentafluorohexyl butanoate
CID 175496428
7-methyloctyl 3-[3,5-bis[3-(7-methyloctoxy)-3-oxopropyl]cyclohexyl]propanoate
CID 156758329
3-(3-bicyclo[3.3.1]nonanyl)propyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
CID 170265418
propyl 3-cyclopentylpropanoate
CID 43389546
4-cyclopropylbutyl 4-cyclopropylbutanoate
CID 22905862
4-cycloheptylbutyl butanoate
CID 54174835
9-cyclopropylnonyl butanoate
CID 21445863
2-aminoethyl 3-cyclopropylpropanoate
CID 174465831

Frequently Asked Questions

What is the IUPAC name of (5,5,6-trifluoro-6-methylheptyl) 3-(3-bicyclo[3.3.1]nonanyl)propanoate?
The IUPAC name of (5,5,6-trifluoro-6-methylheptyl) 3-(3-bicyclo[3.3.1]nonanyl)propanoate (CID 146948820) is (5,5,6-trifluoro-6-methylheptyl) 3-(3-bicyclo[3.3.1]nonanyl)propanoate.
What is the SMILES notation for (5,5,6-trifluoro-6-methylheptyl) 3-(3-bicyclo[3.3.1]nonanyl)propanoate?
The canonical SMILES for (5,5,6-trifluoro-6-methylheptyl) 3-(3-bicyclo[3.3.1]nonanyl)propanoate is CC(C)(F)C(F)(F)CCCCOC(=O)CCC1CC2CCCC(C2)C1.
What is the InChIKey of (5,5,6-trifluoro-6-methylheptyl) 3-(3-bicyclo[3.3.1]nonanyl)propanoate?
The InChIKey is AIIBLKTYAXSRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F3O2/c1-19(2,21)20(22,23)10-3-4-11-25-18(24)9-8-17-13-15-6-5-7-16(12-15)14-17/h15-17H,3-14H2,1-2H3.
What are the key properties of (5,5,6-trifluoro-6-methylheptyl) 3-(3-bicyclo[3.3.1]nonanyl)propanoate?
(5,5,6-trifluoro-6-methylheptyl) 3-(3-bicyclo[3.3.1]nonanyl)propanoate has a molecular weight of 362.48 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,6-trifluoro-6-methylheptyl) 3-(3-bicyclo[3.3.1]nonanyl)propanoate is sourced from PubChem (CID 146948820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).