[1,1,1-trifluoro-6-methyl-4-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)heptan-2-yl] 4-oxoadamantane-1-carboxylate

C24H30F6O5 — CID 121355189

IUPAC[1,1,1-trifluoro-6-methyl-4-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)heptan-2-yl] 4-oxoadamantane-1-carboxylate
SMILESC=C(C)C(=O)OC(CC(C)C)CC(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H30F6O5/c1-12(2)5-17(34-19(32)13(3)4)11-22(23(25,26)27,24(28,29)30)35-20(33)21-8-14-6-15(9-21)18(31)16(7-14)10-21/h12,14-17H,3,5-11H2,1-2,4H3
InChIKeyNOIWBEPSVYNERI-UHFFFAOYSA-N
MW512.49 g/mol
LogP5.71
Rot. Bonds8

About [1,1,1-trifluoro-6-methyl-4-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)heptan-2-yl] 4-oxoadamantane-1-carboxylate

[1,1,1-trifluoro-6-methyl-4-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)heptan-2-yl] 4-oxoadamantane-1-carboxylate (PubChem CID 121355189) has the molecular formula C24H30F6O5 and a molecular weight of 512.49 g/mol. Its IUPAC name is [1,1,1-trifluoro-6-methyl-4-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)heptan-2-yl] 4-oxoadamantane-1-carboxylate.

Molecular Properties

Compound Name[1,1,1-trifluoro-6-methyl-4-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)heptan-2-yl] 4-oxoadamantane-1-carboxylate
PubChem CID121355189
Molecular FormulaC24H30F6O5
Molecular Weight512.49 g/mol
Exact Mass512.20
IUPAC Name[1,1,1-trifluoro-6-methyl-4-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)heptan-2-yl] 4-oxoadamantane-1-carboxylate
SMILESC=C(C)C(=O)OC(CC(C)C)CC(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H30F6O5/c1-12(2)5-17(34-19(32)13(3)4)11-22(23(25,26)27,24(28,29)30)35-20(33)21-8-14-6-15(9-21)18(31)16(7-14)10-21/h12,14-17H,3,5-11H2,1-2,4H3
InChIKeyNOIWBEPSVYNERI-UHFFFAOYSA-N
XLogP5.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.49
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-5-methyl-3-[(3R)-4-oxoadamantane-1-carbonyl]oxyhexanoic acid
CID 163510133
[2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] 4-oxoadamantane-1-carboxylate
CID 122501794
[1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 121355182
[1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 4-methylideneadamantane-1-carboxylate
CID 157416583
1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)butane-1-sulfonic acid
CID 118861919
[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 4-oxoadamantane-1-carboxylate
CID 89087132
2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;pentakis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(3-methylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 165031665
2,2-difluoro-2-[2-(4-oxoadamantane-1-carbonyl)oxyacetyl]oxyethanesulfonic acid;triphenylsulfanium
CID 87180992
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate
CID 118200746
[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate
CID 59637731
(2-methyl-4-oxopentan-2-yl) adamantane-1-carboxylate
CID 59945043
2-fluorobutan-2-yl adamantane-1-carboxylate
CID 158975726

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-6-methyl-4-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)heptan-2-yl] 4-oxoadamantane-1-carboxylate?
The IUPAC name of [1,1,1-trifluoro-6-methyl-4-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)heptan-2-yl] 4-oxoadamantane-1-carboxylate (CID 121355189) is [1,1,1-trifluoro-6-methyl-4-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)heptan-2-yl] 4-oxoadamantane-1-carboxylate.
What is the SMILES notation for [1,1,1-trifluoro-6-methyl-4-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)heptan-2-yl] 4-oxoadamantane-1-carboxylate?
The canonical SMILES for [1,1,1-trifluoro-6-methyl-4-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)heptan-2-yl] 4-oxoadamantane-1-carboxylate is C=C(C)C(=O)OC(CC(C)C)CC(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-6-methyl-4-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)heptan-2-yl] 4-oxoadamantane-1-carboxylate?
The InChIKey is NOIWBEPSVYNERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F6O5/c1-12(2)5-17(34-19(32)13(3)4)11-22(23(25,26)27,24(28,29)30)35-20(33)21-8-14-6-15(9-21)18(31)16(7-14)10-21/h12,14-17H,3,5-11H2,1-2,4H3.
What are the key properties of [1,1,1-trifluoro-6-methyl-4-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)heptan-2-yl] 4-oxoadamantane-1-carboxylate?
[1,1,1-trifluoro-6-methyl-4-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)heptan-2-yl] 4-oxoadamantane-1-carboxylate has a molecular weight of 512.49 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-6-methyl-4-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)heptan-2-yl] 4-oxoadamantane-1-carboxylate is sourced from PubChem (CID 121355189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).