2-adamantyl 2,2,3,3,4,4,4-heptafluorobutanoate

C14H15F7O2 — CID 584186

IUPAC2-adamantyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OC1C2CC3CC(C2)CC1C3)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H15F7O2/c15-12(16,13(17,18)14(19,20)21)11(22)23-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2
InChIKeyMMKLOCXOERHNTG-UHFFFAOYSA-N
MW348.26 g/mol
LogP4.19
Rot. Bonds3

About 2-adamantyl 2,2,3,3,4,4,4-heptafluorobutanoate

2-adamantyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 584186) has the molecular formula C14H15F7O2 and a molecular weight of 348.26 g/mol. Its IUPAC name is 2-adamantyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name2-adamantyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID584186
Molecular FormulaC14H15F7O2
Molecular Weight348.26 g/mol
Exact Mass348.10
IUPAC Name2-adamantyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OC1C2CC3CC(C2)CC1C3)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H15F7O2/c15-12(16,13(17,18)14(19,20)21)11(22)23-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2
InChIKeyMMKLOCXOERHNTG-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-adamantyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 2-adamantyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 584186) is 2-adamantyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 2-adamantyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 2-adamantyl 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(OC1C2CC3CC(C2)CC1C3)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-adamantyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is MMKLOCXOERHNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F7O2/c15-12(16,13(17,18)14(19,20)21)11(22)23-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2.
What are the key properties of 2-adamantyl 2,2,3,3,4,4,4-heptafluorobutanoate?
2-adamantyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 348.26 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 584186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).