2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethyl-2-[2-(3-methylbutoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate

C22H30F8O4 — CID 58937708

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethyl-2-[2-(3-methylbutoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)CCOC(=O)CC1(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC2CC1C(C)C2C
InChIInChI=1S/C22H30F8O4/c1-11(2)5-6-33-16(31)9-19(8-14-7-15(19)13(4)12(14)3)18(32)34-10-20(25,26)22(29,30)21(27,28)17(23)24/h11-15,17H,5-10H2,1-4H3
InChIKeyOIPKHWIWCRBVEW-UHFFFAOYSA-N
MW510.46 g/mol
LogP5.98
Rot. Bonds11

About 2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethyl-2-[2-(3-methylbutoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate

2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethyl-2-[2-(3-methylbutoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58937708) has the molecular formula C22H30F8O4 and a molecular weight of 510.46 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethyl-2-[2-(3-methylbutoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethyl-2-[2-(3-methylbutoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58937708
Molecular FormulaC22H30F8O4
Molecular Weight510.46 g/mol
Exact Mass510.20
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethyl-2-[2-(3-methylbutoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)CCOC(=O)CC1(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC2CC1C(C)C2C
InChIInChI=1S/C22H30F8O4/c1-11(2)5-6-33-16(31)9-19(8-14-7-15(19)13(4)12(14)3)18(32)34-10-20(25,26)22(29,30)21(27,28)17(23)24/h11-15,17H,5-10H2,1-4H3
InChIKeyOIPKHWIWCRBVEW-UHFFFAOYSA-N
XLogP5.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.46
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

rac-methyl (1R,2R,4S)-6-oxo-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 165941625
Norbornane-2,3-dicarboxylic acid bis-(2-ethyl-hexyl) ester
CID 69185309
ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate
CID 23237320
[1-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate
CID 20608157
[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate
CID 20608178
Tert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20743966
4-Ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid
CID 20751087
1-O-tert-butyl 4-O-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 3-methyl-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanedioate
CID 20751088
(2,2,3,3,4,4,5,5,6,6-Decafluorocyclohexyl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20756276
[4,4,4-Trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20756296
3,3,3-Trifluoropropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20771655
[3,3,4,4,5,6,6,6-Octafluoro-5-(trifluoromethyl)hexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20771656

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethyl-2-[2-(3-methylbutoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethyl-2-[2-(3-methylbutoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 58937708) is 2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethyl-2-[2-(3-methylbutoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethyl-2-[2-(3-methylbutoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethyl-2-[2-(3-methylbutoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate is CC(C)CCOC(=O)CC1(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC2CC1C(C)C2C.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethyl-2-[2-(3-methylbutoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is OIPKHWIWCRBVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F8O4/c1-11(2)5-6-33-16(31)9-19(8-14-7-15(19)13(4)12(14)3)18(32)34-10-20(25,26)22(29,30)21(27,28)17(23)24/h11-15,17H,5-10H2,1-4H3.
What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethyl-2-[2-(3-methylbutoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate?
2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethyl-2-[2-(3-methylbutoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 510.46 g/mol, XLogP of 5.98, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethyl-2-[2-(3-methylbutoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58937708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).