2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl adamantane-1-carboxylate

C18H18F12O2 — CID 584799

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl adamantane-1-carboxylate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H18F12O2/c19-11(20)15(23,24)17(27,28)18(29,30)16(25,26)14(21,22)7-32-12(31)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-11H,1-7H2
InChIKeyFMOSDWYUAXLQDC-UHFFFAOYSA-N
MW494.32 g/mol
LogP6.19
Rot. Bonds8

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl adamantane-1-carboxylate

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl adamantane-1-carboxylate (PubChem CID 584799) has the molecular formula C18H18F12O2 and a molecular weight of 494.32 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl adamantane-1-carboxylate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl adamantane-1-carboxylate
PubChem CID584799
Molecular FormulaC18H18F12O2
Molecular Weight494.32 g/mol
Exact Mass494.11
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl adamantane-1-carboxylate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H18F12O2/c19-11(20)15(23,24)17(27,28)18(29,30)16(25,26)14(21,22)7-32-12(31)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-11H,1-7H2
InChIKeyFMOSDWYUAXLQDC-UHFFFAOYSA-N
XLogP6.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.32
LogP ≤ 56.19
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 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl adamantane-1-carboxylate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl adamantane-1-carboxylate (CID 584799) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl adamantane-1-carboxylate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl adamantane-1-carboxylate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl adamantane-1-carboxylate is O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl adamantane-1-carboxylate?
The InChIKey is FMOSDWYUAXLQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F12O2/c19-11(20)15(23,24)17(27,28)18(29,30)16(25,26)14(21,22)7-32-12(31)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-11H,1-7H2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl adamantane-1-carboxylate?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl adamantane-1-carboxylate has a molecular weight of 494.32 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl adamantane-1-carboxylate is sourced from PubChem (CID 584799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).