[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate

C18H23F5O4 — CID 89280319

IUPAC[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC12CC3CC(C1)CC(OC(=O)C(F)(F)C(F)(F)F)(C3)C2
InChIInChI=1S/C18H23F5O4/c1-3-10(2)13(24)26-15-5-11-4-12(6-15)8-16(7-11,9-15)27-14(25)17(19,20)18(21,22)23/h10-12H,3-9H2,1-2H3
InChIKeyKQAMCRCLCPGFEV-UHFFFAOYSA-N
MW398.37 g/mol
LogP4.41
Rot. Bonds5

About [3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate

[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate (PubChem CID 89280319) has the molecular formula C18H23F5O4 and a molecular weight of 398.37 g/mol. Its IUPAC name is [3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate.

Molecular Properties

Compound Name[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate
PubChem CID89280319
Molecular FormulaC18H23F5O4
Molecular Weight398.37 g/mol
Exact Mass398.15
IUPAC Name[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC12CC3CC(C1)CC(OC(=O)C(F)(F)C(F)(F)F)(C3)C2
InChIInChI=1S/C18H23F5O4/c1-3-10(2)13(24)26-15-5-11-4-12(6-15)8-16(7-11,9-15)27-14(25)17(19,20)18(21,22)23/h10-12H,3-9H2,1-2H3
InChIKeyKQAMCRCLCPGFEV-UHFFFAOYSA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 54.41
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

[3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate
CID 58887213
1-O-(1-adamantyl) 5-O-[2-(2-methylbutanoyloxy)ethyl] 2,2,3,3,4,4-hexafluoropentanedioate
CID 118909140
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate
CID 148916900
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 157306554
(3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate
CID 58975850
(3-hydroxy-1-adamantyl) 2-butan-2-yl-4,4-dimethyl-2-(trifluoromethyl)pentanoate
CID 123755105
[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylbutanoate
CID 58975849
(3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate
CID 58975868
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate
CID 159019710
[3-[2-(1-adamantyl)propan-2-yloxy]-5-hydroxy-1-adamantyl] 2-methylbutanoate
CID 58975853
3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid
CID 121355082

Frequently Asked Questions

What is the IUPAC name of [3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate?
The IUPAC name of [3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate (CID 89280319) is [3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate.
What is the SMILES notation for [3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate?
The canonical SMILES for [3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate is CCC(C)C(=O)OC12CC3CC(C1)CC(OC(=O)C(F)(F)C(F)(F)F)(C3)C2.
What is the InChIKey of [3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate?
The InChIKey is KQAMCRCLCPGFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F5O4/c1-3-10(2)13(24)26-15-5-11-4-12(6-15)8-16(7-11,9-15)27-14(25)17(19,20)18(21,22)23/h10-12H,3-9H2,1-2H3.
What are the key properties of [3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate?
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate has a molecular weight of 398.37 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate is sourced from PubChem (CID 89280319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).