[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] 2,2,4,4,6,6,6-heptafluorohexanoate

C22H29F7O4 — CID 58079118

IUPAC[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] 2,2,4,4,6,6,6-heptafluorohexanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(C1)CC(OC(=O)C(F)(F)CC(F)(F)CC(F)(F)F)(C3)C2
InChIInChI=1S/C22H29F7O4/c1-4-17(2,3)15(30)32-18-6-13-5-14(7-18)9-19(8-13,10-18)33-16(31)21(25,26)11-20(23,24)12-22(27,28)29/h13-14H,4-12H2,1-3H3
InChIKeyKCMVVPOODLJOMI-UHFFFAOYSA-N
MW490.46 g/mol
LogP6.21
Rot. Bonds8

About [3-(2,2-dimethylbutanoyloxy)-1-adamantyl] 2,2,4,4,6,6,6-heptafluorohexanoate

[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] 2,2,4,4,6,6,6-heptafluorohexanoate (PubChem CID 58079118) has the molecular formula C22H29F7O4 and a molecular weight of 490.46 g/mol. Its IUPAC name is [3-(2,2-dimethylbutanoyloxy)-1-adamantyl] 2,2,4,4,6,6,6-heptafluorohexanoate.

Molecular Properties

Compound Name[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] 2,2,4,4,6,6,6-heptafluorohexanoate
PubChem CID58079118
Molecular FormulaC22H29F7O4
Molecular Weight490.46 g/mol
Exact Mass490.20
IUPAC Name[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] 2,2,4,4,6,6,6-heptafluorohexanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(C1)CC(OC(=O)C(F)(F)CC(F)(F)CC(F)(F)F)(C3)C2
InChIInChI=1S/C22H29F7O4/c1-4-17(2,3)15(30)32-18-6-13-5-14(7-18)9-19(8-13,10-18)33-16(31)21(25,26)11-20(23,24)12-22(27,28)29/h13-14H,4-12H2,1-3H3
InChIKeyKCMVVPOODLJOMI-UHFFFAOYSA-N
XLogP6.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.46
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(2,2-dimethylbutanoyloxy)-1-adamantyl] 2,2,4,4,6,6,6-heptafluorohexanoate with MolForge

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Related Compounds

5,7-Dimethyladamantane-1,3-diyl dipropionate
CID 134691453
5,7-Dimethyladamantane-1,3-diyl dibutanoate
CID 134691490
5,7-Dimethyladamantane-1,3-diyl dipentanoate
CID 134691521
5,7-Dimethyladamantane-1,3-diyl dioctanoate
CID 134691606
5,7-Dimethyladamantane-1,3-diyl dinonanoate
CID 134691620
(3-Hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 20826508
[1,1,1,3,3,3-Hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21020813
(3,5-Dihydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21020828
1-Adamantyl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063585
(3,5,7-Trihydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063629
[3,5-Bis[[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoyl]oxy]-1-adamantyl] 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
CID 44139639
[3-(1-Ethoxyethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 57579420

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylbutanoyloxy)-1-adamantyl] 2,2,4,4,6,6,6-heptafluorohexanoate?
The IUPAC name of [3-(2,2-dimethylbutanoyloxy)-1-adamantyl] 2,2,4,4,6,6,6-heptafluorohexanoate (CID 58079118) is [3-(2,2-dimethylbutanoyloxy)-1-adamantyl] 2,2,4,4,6,6,6-heptafluorohexanoate.
What is the SMILES notation for [3-(2,2-dimethylbutanoyloxy)-1-adamantyl] 2,2,4,4,6,6,6-heptafluorohexanoate?
The canonical SMILES for [3-(2,2-dimethylbutanoyloxy)-1-adamantyl] 2,2,4,4,6,6,6-heptafluorohexanoate is CCC(C)(C)C(=O)OC12CC3CC(C1)CC(OC(=O)C(F)(F)CC(F)(F)CC(F)(F)F)(C3)C2.
What is the InChIKey of [3-(2,2-dimethylbutanoyloxy)-1-adamantyl] 2,2,4,4,6,6,6-heptafluorohexanoate?
The InChIKey is KCMVVPOODLJOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F7O4/c1-4-17(2,3)15(30)32-18-6-13-5-14(7-18)9-19(8-13,10-18)33-16(31)21(25,26)11-20(23,24)12-22(27,28)29/h13-14H,4-12H2,1-3H3.
What are the key properties of [3-(2,2-dimethylbutanoyloxy)-1-adamantyl] 2,2,4,4,6,6,6-heptafluorohexanoate?
[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] 2,2,4,4,6,6,6-heptafluorohexanoate has a molecular weight of 490.46 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylbutanoyloxy)-1-adamantyl] 2,2,4,4,6,6,6-heptafluorohexanoate is sourced from PubChem (CID 58079118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).