3,3,5,5,6,6,6-heptafluorohexyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methane

C25H39F7O4 — CID 158469966

IUPAC3,3,5,5,6,6,6-heptafluorohexyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methane
SMILESC.C.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCCC(F)(F)CC(F)(F)C(F)(F)F)(C3)C2
InChIInChI=1S/C23H31F7O4.2CH4/c1-4-18(2,3)16(31)34-20-10-14-7-15(11-20)9-19(8-14,12-20)17(32)33-6-5-21(24,25)13-22(26,27)23(28,29)30;;/h14-15H,4-13H2,1-3H3;2*1H4
InChIKeyHGFRKHYWVMJMAI-UHFFFAOYSA-N
MW536.57 g/mol
LogP7.73
Rot. Bonds9

About 3,3,5,5,6,6,6-heptafluorohexyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methane

3,3,5,5,6,6,6-heptafluorohexyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methane (PubChem CID 158469966) has the molecular formula C25H39F7O4 and a molecular weight of 536.57 g/mol. Its IUPAC name is 3,3,5,5,6,6,6-heptafluorohexyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methane.

Molecular Properties

Compound Name3,3,5,5,6,6,6-heptafluorohexyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methane
PubChem CID158469966
Molecular FormulaC25H39F7O4
Molecular Weight536.57 g/mol
Exact Mass536.27
IUPAC Name3,3,5,5,6,6,6-heptafluorohexyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methane
SMILESC.C.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCCC(F)(F)CC(F)(F)C(F)(F)F)(C3)C2
InChIInChI=1S/C23H31F7O4.2CH4/c1-4-18(2,3)16(31)34-20-10-14-7-15(11-20)9-19(8-14,12-20)17(32)33-6-5-21(24,25)13-22(26,27)23(28,29)30;;/h14-15H,4-13H2,1-3H3;2*1H4
InChIKeyHGFRKHYWVMJMAI-UHFFFAOYSA-N
XLogP7.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3,5,5,6,6,6-heptafluorohexyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methane with MolForge

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Related Compounds

[4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 176774433
3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid
CID 121355082
2-methylsulfanylethyl 3-(2,2-dimethylpropanoyloxy)adamantane-1-carboxylate
CID 170100615
[3,3-dimethyl-1-(2-methylpropoxy)butyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 118100481
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoic acid
CID 164747449
[[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 154601293
[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-carbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate
CID 160689333
1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate
CID 89089903
1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate
CID 67476826
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 91553912

Frequently Asked Questions

What is the IUPAC name of 3,3,5,5,6,6,6-heptafluorohexyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methane?
The IUPAC name of 3,3,5,5,6,6,6-heptafluorohexyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methane (CID 158469966) is 3,3,5,5,6,6,6-heptafluorohexyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methane.
What is the SMILES notation for 3,3,5,5,6,6,6-heptafluorohexyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methane?
The canonical SMILES for 3,3,5,5,6,6,6-heptafluorohexyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methane is C.C.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCCC(F)(F)CC(F)(F)C(F)(F)F)(C3)C2.
What is the InChIKey of 3,3,5,5,6,6,6-heptafluorohexyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methane?
The InChIKey is HGFRKHYWVMJMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F7O4.2CH4/c1-4-18(2,3)16(31)34-20-10-14-7-15(11-20)9-19(8-14,12-20)17(32)33-6-5-21(24,25)13-22(26,27)23(28,29)30;;/h14-15H,4-13H2,1-3H3;2*1H4.
What are the key properties of 3,3,5,5,6,6,6-heptafluorohexyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methane?
3,3,5,5,6,6,6-heptafluorohexyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methane has a molecular weight of 536.57 g/mol, XLogP of 7.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5,6,6,6-heptafluorohexyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methane is sourced from PubChem (CID 158469966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).