(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-acetyloxyacetate

C10H5F11O4 — CID 123136380

IUPAC(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-acetyloxyacetate
SMILESCC(=O)OCC(=O)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C10H5F11O4/c1-3(22)24-2-4(23)25-10(21)8(17,18)6(13,14)5(11,12)7(15,16)9(10,19)20/h2H2,1H3
InChIKeyDEYNHQNHFPRJTP-UHFFFAOYSA-N
MW398.12 g/mol
LogP2.95
Rot. Bonds3

About (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-acetyloxyacetate

(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-acetyloxyacetate (PubChem CID 123136380) has the molecular formula C10H5F11O4 and a molecular weight of 398.12 g/mol. Its IUPAC name is (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-acetyloxyacetate.

Molecular Properties

Compound Name(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-acetyloxyacetate
PubChem CID123136380
Molecular FormulaC10H5F11O4
Molecular Weight398.12 g/mol
Exact Mass398.00
IUPAC Name(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-acetyloxyacetate
SMILESCC(=O)OCC(=O)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C10H5F11O4/c1-3(22)24-2-4(23)25-10(21)8(17,18)6(13,14)5(11,12)7(15,16)9(10,19)20/h2H2,1H3
InChIKeyDEYNHQNHFPRJTP-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.12
LogP ≤ 52.95
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 (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-acetyloxyacetate?
The IUPAC name of (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-acetyloxyacetate (CID 123136380) is (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-acetyloxyacetate.
What is the SMILES notation for (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-acetyloxyacetate?
The canonical SMILES for (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-acetyloxyacetate is CC(=O)OCC(=O)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-acetyloxyacetate?
The InChIKey is DEYNHQNHFPRJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F11O4/c1-3(22)24-2-4(23)25-10(21)8(17,18)6(13,14)5(11,12)7(15,16)9(10,19)20/h2H2,1H3.
What are the key properties of (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-acetyloxyacetate?
(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-acetyloxyacetate has a molecular weight of 398.12 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-acetyloxyacetate is sourced from PubChem (CID 123136380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).