2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate;decyl 2-methyl-2-(trifluoromethyl)butanoate

C29H48F6O4 — CID 91505939

IUPAC2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate;decyl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CC2CCC1C2)C(F)(F)F.CCCCCCCCCCOC(=O)C(C)(CC)C(F)(F)F
InChIInChI=1S/C16H29F3O2.C13H19F3O2/c1-4-6-7-8-9-10-11-12-13-21-14(20)15(3,5-2)16(17,18)19;1-3-12(2,13(14,15)16)11(17)18-10-7-8-4-5-9(10)6-8/h4-13H2,1-3H3;8-10H,3-7H2,1-2H3
InChIKeyGKYLLBAKFBNFJX-UHFFFAOYSA-N
MW574.69 g/mol
LogP9.35
Rot. Bonds14

About 2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate;decyl 2-methyl-2-(trifluoromethyl)butanoate

2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate;decyl 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 91505939) has the molecular formula C29H48F6O4 and a molecular weight of 574.69 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate;decyl 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate;decyl 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID91505939
Molecular FormulaC29H48F6O4
Molecular Weight574.69 g/mol
Exact Mass574.35
IUPAC Name2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate;decyl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CC2CCC1C2)C(F)(F)F.CCCCCCCCCCOC(=O)C(C)(CC)C(F)(F)F
InChIInChI=1S/C16H29F3O2.C13H19F3O2/c1-4-6-7-8-9-10-11-12-13-21-14(20)15(3,5-2)16(17,18)19;1-3-12(2,13(14,15)16)11(17)18-10-7-8-4-5-9(10)6-8/h4-13H2,1-3H3;8-10H,3-7H2,1-2H3
InChIKeyGKYLLBAKFBNFJX-UHFFFAOYSA-N
XLogP9.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate;decyl 2-methyl-2-(trifluoromethyl)butanoate with MolForge

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Related Compounds

pentyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59126240
2-hexoxybicyclo[2.2.1]heptane
CID 56615606
4-O-(2-bicyclo[2.2.1]heptanyl) 1-O-propyl butanedioate
CID 91702543
cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59422991
decyl 2,2,3,3,3-pentafluoropropanoate
CID 536957
1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91694846
[(2S)-2-bicyclo[2.2.1]heptanyl] N-butylcarbamate
CID 46700884
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
dihexyl 2,2-difluoropropanedioate
CID 154336764
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
dioctyl 2,2-diethylpropanedioate
CID 22468237

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate;decyl 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate;decyl 2-methyl-2-(trifluoromethyl)butanoate (CID 91505939) is 2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate;decyl 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate;decyl 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate;decyl 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1CC2CCC1C2)C(F)(F)F.CCCCCCCCCCOC(=O)C(C)(CC)C(F)(F)F.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate;decyl 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is GKYLLBAKFBNFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3O2.C13H19F3O2/c1-4-6-7-8-9-10-11-12-13-21-14(20)15(3,5-2)16(17,18)19;1-3-12(2,13(14,15)16)11(17)18-10-7-8-4-5-9(10)6-8/h4-13H2,1-3H3;8-10H,3-7H2,1-2H3.
What are the key properties of 2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate;decyl 2-methyl-2-(trifluoromethyl)butanoate?
2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate;decyl 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 574.69 g/mol, XLogP of 9.35, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate;decyl 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 91505939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).