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

C16H18F12O2 — CID 18649937

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC1
InChIInChI=1S/C16H18F12O2/c1-2-8-3-5-9(6-4-8)10(29)30-7-12(19,20)14(23,24)16(27,28)15(25,26)13(21,22)11(17)18/h8-9,11H,2-7H2,1H3
InChIKeyORGDAKVQVBRIET-UHFFFAOYSA-N
MW470.29 g/mol
LogP6.19
Rot. Bonds9

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

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-ethylcyclohexane-1-carboxylate (PubChem CID 18649937) has the molecular formula C16H18F12O2 and a molecular weight of 470.29 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-ethylcyclohexane-1-carboxylate
PubChem CID18649937
Molecular FormulaC16H18F12O2
Molecular Weight470.29 g/mol
Exact Mass470.11
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC1
InChIInChI=1S/C16H18F12O2/c1-2-8-3-5-9(6-4-8)10(29)30-7-12(19,20)14(23,24)16(27,28)15(25,26)13(21,22)11(17)18/h8-9,11H,2-7H2,1H3
InChIKeyORGDAKVQVBRIET-UHFFFAOYSA-N
XLogP6.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.29
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 4-ethylcyclohexane-1-carboxylate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-ethylcyclohexane-1-carboxylate (CID 18649937) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-ethylcyclohexane-1-carboxylate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-ethylcyclohexane-1-carboxylate is CCC1CCC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-ethylcyclohexane-1-carboxylate?
The InChIKey is ORGDAKVQVBRIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F12O2/c1-2-8-3-5-9(6-4-8)10(29)30-7-12(19,20)14(23,24)16(27,28)15(25,26)13(21,22)11(17)18/h8-9,11H,2-7H2,1H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-ethylcyclohexane-1-carboxylate?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-ethylcyclohexane-1-carboxylate has a molecular weight of 470.29 g/mol, XLogP of 6.19, 9 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 4-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 18649937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).