[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-dimethylpropanoate

C22H25F11O3 — CID 59602135

IUPAC[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC12CC3CC(CC(OCC4(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C4(F)F)(C3)C1)C2
InChIInChI=1S/C22H25F11O3/c1-14(2,3)13(34)36-16-7-11-4-12(8-16)6-15(5-11,9-16)35-10-17(23)18(24,25)20(28,29)22(32,33)21(30,31)19(17,26)27/h11-12H,4-10H2,1-3H3
InChIKeyMJKBOTIIKUOMNG-UHFFFAOYSA-N
MW546.42 g/mol
LogP6.58
Rot. Bonds4

About [3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-dimethylpropanoate

[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-dimethylpropanoate (PubChem CID 59602135) has the molecular formula C22H25F11O3 and a molecular weight of 546.42 g/mol. Its IUPAC name is [3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-dimethylpropanoate
PubChem CID59602135
Molecular FormulaC22H25F11O3
Molecular Weight546.42 g/mol
Exact Mass546.16
IUPAC Name[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC12CC3CC(CC(OCC4(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C4(F)F)(C3)C1)C2
InChIInChI=1S/C22H25F11O3/c1-14(2,3)13(34)36-16-7-11-4-12(8-16)6-15(5-11,9-16)35-10-17(23)18(24,25)20(28,29)22(32,33)21(30,31)19(17,26)27/h11-12H,4-10H2,1-3H3
InChIKeyMJKBOTIIKUOMNG-UHFFFAOYSA-N
XLogP6.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.42
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-dimethylpropanoate (CID 59602135) is [3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC12CC3CC(CC(OCC4(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C4(F)F)(C3)C1)C2.
What is the InChIKey of [3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-dimethylpropanoate?
The InChIKey is MJKBOTIIKUOMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F11O3/c1-14(2,3)13(34)36-16-7-11-4-12(8-16)6-15(5-11,9-16)35-10-17(23)18(24,25)20(28,29)22(32,33)21(30,31)19(17,26)27/h11-12H,4-10H2,1-3H3.
What are the key properties of [3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-dimethylpropanoate?
[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-dimethylpropanoate has a molecular weight of 546.42 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59602135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).