[3-(2,2-dimethylbutanoyloxy)-5-(2,2,4,4,6,6,6-heptafluorohexanoyloxy)-1-adamantyl] 3,3,5,5,6,6,6-heptafluorohexanoate

C28H32F14O6 — CID 87412804

IUPAC[3-(2,2-dimethylbutanoyloxy)-5-(2,2,4,4,6,6,6-heptafluorohexanoyloxy)-1-adamantyl] 3,3,5,5,6,6,6-heptafluorohexanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(OC(=O)CC(F)(F)CC(F)(F)C(F)(F)F)(C1)CC(OC(=O)C(F)(F)CC(F)(F)CC(F)(F)F)(C3)C2
InChIInChI=1S/C28H32F14O6/c1-4-19(2,3)17(44)47-21-6-15-5-20(9-21,46-16(43)8-23(29,30)13-26(35,36)28(40,41)42)10-22(7-15,11-21)48-18(45)25(33,34)12-24(31,32)14-27(37,38)39/h15H,4-14H2,1-3H3
InChIKeyGTGQGGRFFMWCHR-UHFFFAOYSA-N
MW730.53 g/mol
LogP8.49
Rot. Bonds13

About [3-(2,2-dimethylbutanoyloxy)-5-(2,2,4,4,6,6,6-heptafluorohexanoyloxy)-1-adamantyl] 3,3,5,5,6,6,6-heptafluorohexanoate

[3-(2,2-dimethylbutanoyloxy)-5-(2,2,4,4,6,6,6-heptafluorohexanoyloxy)-1-adamantyl] 3,3,5,5,6,6,6-heptafluorohexanoate (PubChem CID 87412804) has the molecular formula C28H32F14O6 and a molecular weight of 730.53 g/mol. Its IUPAC name is [3-(2,2-dimethylbutanoyloxy)-5-(2,2,4,4,6,6,6-heptafluorohexanoyloxy)-1-adamantyl] 3,3,5,5,6,6,6-heptafluorohexanoate.

Molecular Properties

Compound Name[3-(2,2-dimethylbutanoyloxy)-5-(2,2,4,4,6,6,6-heptafluorohexanoyloxy)-1-adamantyl] 3,3,5,5,6,6,6-heptafluorohexanoate
PubChem CID87412804
Molecular FormulaC28H32F14O6
Molecular Weight730.53 g/mol
Exact Mass730.20
IUPAC Name[3-(2,2-dimethylbutanoyloxy)-5-(2,2,4,4,6,6,6-heptafluorohexanoyloxy)-1-adamantyl] 3,3,5,5,6,6,6-heptafluorohexanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(OC(=O)CC(F)(F)CC(F)(F)C(F)(F)F)(C1)CC(OC(=O)C(F)(F)CC(F)(F)CC(F)(F)F)(C3)C2
InChIInChI=1S/C28H32F14O6/c1-4-19(2,3)17(44)47-21-6-15-5-20(9-21,46-16(43)8-23(29,30)13-26(35,36)28(40,41)42)10-22(7-15,11-21)48-18(45)25(33,34)12-24(31,32)14-27(37,38)39/h15H,4-14H2,1-3H3
InChIKeyGTGQGGRFFMWCHR-UHFFFAOYSA-N
XLogP8.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.53
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [3-(2,2-dimethylbutanoyloxy)-5-(2,2,4,4,6,6,6-heptafluorohexanoyloxy)-1-adamantyl] 3,3,5,5,6,6,6-heptafluorohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylbutanoyloxy)-5-(2,2,4,4,6,6,6-heptafluorohexanoyloxy)-1-adamantyl] 3,3,5,5,6,6,6-heptafluorohexanoate?
The IUPAC name of [3-(2,2-dimethylbutanoyloxy)-5-(2,2,4,4,6,6,6-heptafluorohexanoyloxy)-1-adamantyl] 3,3,5,5,6,6,6-heptafluorohexanoate (CID 87412804) is [3-(2,2-dimethylbutanoyloxy)-5-(2,2,4,4,6,6,6-heptafluorohexanoyloxy)-1-adamantyl] 3,3,5,5,6,6,6-heptafluorohexanoate.
What is the SMILES notation for [3-(2,2-dimethylbutanoyloxy)-5-(2,2,4,4,6,6,6-heptafluorohexanoyloxy)-1-adamantyl] 3,3,5,5,6,6,6-heptafluorohexanoate?
The canonical SMILES for [3-(2,2-dimethylbutanoyloxy)-5-(2,2,4,4,6,6,6-heptafluorohexanoyloxy)-1-adamantyl] 3,3,5,5,6,6,6-heptafluorohexanoate is CCC(C)(C)C(=O)OC12CC3CC(OC(=O)CC(F)(F)CC(F)(F)C(F)(F)F)(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)-5-(2,2,4,4,6,6,6-heptafluorohexanoyloxy)-1-adamantyl] 3,3,5,5,6,6,6-heptafluorohexanoate?
The InChIKey is GTGQGGRFFMWCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F14O6/c1-4-19(2,3)17(44)47-21-6-15-5-20(9-21,46-16(43)8-23(29,30)13-26(35,36)28(40,41)42)10-22(7-15,11-21)48-18(45)25(33,34)12-24(31,32)14-27(37,38)39/h15H,4-14H2,1-3H3.
What are the key properties of [3-(2,2-dimethylbutanoyloxy)-5-(2,2,4,4,6,6,6-heptafluorohexanoyloxy)-1-adamantyl] 3,3,5,5,6,6,6-heptafluorohexanoate?
[3-(2,2-dimethylbutanoyloxy)-5-(2,2,4,4,6,6,6-heptafluorohexanoyloxy)-1-adamantyl] 3,3,5,5,6,6,6-heptafluorohexanoate has a molecular weight of 730.53 g/mol, XLogP of 8.49, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylbutanoyloxy)-5-(2,2,4,4,6,6,6-heptafluorohexanoyloxy)-1-adamantyl] 3,3,5,5,6,6,6-heptafluorohexanoate is sourced from PubChem (CID 87412804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).