[1-(2,2-dimethylbutanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptan-2-yl] adamantane-1-carboxylate;methane

C27H39F11O4 — CID 160935007

IUPAC[1-(2,2-dimethylbutanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptan-2-yl] adamantane-1-carboxylate;methane
SMILESC.C.CCC(C)(C)C(=O)OCC(CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H31F11O4.2CH4/c1-4-19(2,3)17(37)39-12-16(40-18(38)20-8-13-5-14(9-20)7-15(6-13)10-20)11-21(26,27)23(29,30)22(28,24(31,32)33)25(34,35)36;;/h13-16H,4-12H2,1-3H3;2*1H4
InChIKeySTTMNOPDXGEXHP-UHFFFAOYSA-N
MW636.58 g/mol
LogP8.86
Rot. Bonds10

About [1-(2,2-dimethylbutanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptan-2-yl] adamantane-1-carboxylate;methane

[1-(2,2-dimethylbutanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptan-2-yl] adamantane-1-carboxylate;methane (PubChem CID 160935007) has the molecular formula C27H39F11O4 and a molecular weight of 636.58 g/mol. Its IUPAC name is [1-(2,2-dimethylbutanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptan-2-yl] adamantane-1-carboxylate;methane.

Molecular Properties

Compound Name[1-(2,2-dimethylbutanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptan-2-yl] adamantane-1-carboxylate;methane
PubChem CID160935007
Molecular FormulaC27H39F11O4
Molecular Weight636.58 g/mol
Exact Mass636.27
IUPAC Name[1-(2,2-dimethylbutanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptan-2-yl] adamantane-1-carboxylate;methane
SMILESC.C.CCC(C)(C)C(=O)OCC(CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H31F11O4.2CH4/c1-4-19(2,3)17(37)39-12-16(40-18(38)20-8-13-5-14(9-20)7-15(6-13)10-20)11-21(26,27)23(29,30)22(28,24(31,32)33)25(34,35)36;;/h13-16H,4-12H2,1-3H3;2*1H4
InChIKeySTTMNOPDXGEXHP-UHFFFAOYSA-N
XLogP8.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.58
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethylbutanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptan-2-yl] adamantane-1-carboxylate;methane?
The IUPAC name of [1-(2,2-dimethylbutanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptan-2-yl] adamantane-1-carboxylate;methane (CID 160935007) is [1-(2,2-dimethylbutanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptan-2-yl] adamantane-1-carboxylate;methane.
What is the SMILES notation for [1-(2,2-dimethylbutanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptan-2-yl] adamantane-1-carboxylate;methane?
The canonical SMILES for [1-(2,2-dimethylbutanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptan-2-yl] adamantane-1-carboxylate;methane is C.C.CCC(C)(C)C(=O)OCC(CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1-(2,2-dimethylbutanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptan-2-yl] adamantane-1-carboxylate;methane?
The InChIKey is STTMNOPDXGEXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F11O4.2CH4/c1-4-19(2,3)17(37)39-12-16(40-18(38)20-8-13-5-14(9-20)7-15(6-13)10-20)11-21(26,27)23(29,30)22(28,24(31,32)33)25(34,35)36;;/h13-16H,4-12H2,1-3H3;2*1H4.
What are the key properties of [1-(2,2-dimethylbutanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptan-2-yl] adamantane-1-carboxylate;methane?
[1-(2,2-dimethylbutanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptan-2-yl] adamantane-1-carboxylate;methane has a molecular weight of 636.58 g/mol, XLogP of 8.86, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethylbutanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptan-2-yl] adamantane-1-carboxylate;methane is sourced from PubChem (CID 160935007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).