2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(4,4-dimethyl-6-oxooxan-2-yl)acetate

C16H16F12O4 — CID 155935754

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(4,4-dimethyl-6-oxooxan-2-yl)acetate
SMILESCC1(C)CC(=O)OC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C1
InChIInChI=1S/C16H16F12O4/c1-11(2)4-7(32-9(30)5-11)3-8(29)31-6-12(19,20)14(23,24)16(27,28)15(25,26)13(21,22)10(17)18/h7,10H,3-6H2,1-2H3
InChIKeyXANITHYBMQTIMV-UHFFFAOYSA-N
MW500.28 g/mol
LogP5.09
Rot. Bonds9

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(4,4-dimethyl-6-oxooxan-2-yl)acetate

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(4,4-dimethyl-6-oxooxan-2-yl)acetate (PubChem CID 155935754) has the molecular formula C16H16F12O4 and a molecular weight of 500.28 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(4,4-dimethyl-6-oxooxan-2-yl)acetate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(4,4-dimethyl-6-oxooxan-2-yl)acetate
PubChem CID155935754
Molecular FormulaC16H16F12O4
Molecular Weight500.28 g/mol
Exact Mass500.09
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(4,4-dimethyl-6-oxooxan-2-yl)acetate
SMILESCC1(C)CC(=O)OC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C1
InChIInChI=1S/C16H16F12O4/c1-11(2)4-7(32-9(30)5-11)3-8(29)31-6-12(19,20)14(23,24)16(27,28)15(25,26)13(21,22)10(17)18/h7,10H,3-6H2,1-2H3
InChIKeyXANITHYBMQTIMV-UHFFFAOYSA-N
XLogP5.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.28
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(4,4-dimethyl-6-oxooxan-2-yl)acetate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(4,4-dimethyl-6-oxooxan-2-yl)acetate (CID 155935754) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(4,4-dimethyl-6-oxooxan-2-yl)acetate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(4,4-dimethyl-6-oxooxan-2-yl)acetate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(4,4-dimethyl-6-oxooxan-2-yl)acetate is CC1(C)CC(=O)OC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(4,4-dimethyl-6-oxooxan-2-yl)acetate?
The InChIKey is XANITHYBMQTIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F12O4/c1-11(2)4-7(32-9(30)5-11)3-8(29)31-6-12(19,20)14(23,24)16(27,28)15(25,26)13(21,22)10(17)18/h7,10H,3-6H2,1-2H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(4,4-dimethyl-6-oxooxan-2-yl)acetate?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(4,4-dimethyl-6-oxooxan-2-yl)acetate has a molecular weight of 500.28 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 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 2-(4,4-dimethyl-6-oxooxan-2-yl)acetate is sourced from PubChem (CID 155935754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).