2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-hydroxyhexyl)-1,3-dioxepane-4,7-dione

C11H6F12O5 — CID 155671676

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-hydroxyhexyl)-1,3-dioxepane-4,7-dione
SMILESO=C1CCC(=O)OC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)(F)F)O1
InChIInChI=1S/C11H6F12O5/c12-6(13,5-27-3(24)1-2-4(25)28-5)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)26/h5,26H,1-2H2
InChIKeyGOZQDXHFWCABBC-UHFFFAOYSA-N
MW446.14 g/mol
LogP2.95
Rot. Bonds6

About 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-hydroxyhexyl)-1,3-dioxepane-4,7-dione

2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-hydroxyhexyl)-1,3-dioxepane-4,7-dione (PubChem CID 155671676) has the molecular formula C11H6F12O5 and a molecular weight of 446.14 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-hydroxyhexyl)-1,3-dioxepane-4,7-dione.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-hydroxyhexyl)-1,3-dioxepane-4,7-dione
PubChem CID155671676
Molecular FormulaC11H6F12O5
Molecular Weight446.14 g/mol
Exact Mass446.00
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-hydroxyhexyl)-1,3-dioxepane-4,7-dione
SMILESO=C1CCC(=O)OC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)(F)F)O1
InChIInChI=1S/C11H6F12O5/c12-6(13,5-27-3(24)1-2-4(25)28-5)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)26/h5,26H,1-2H2
InChIKeyGOZQDXHFWCABBC-UHFFFAOYSA-N
XLogP2.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.14
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-hydroxyhexyl)-1,3-dioxepane-4,7-dione?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-hydroxyhexyl)-1,3-dioxepane-4,7-dione (CID 155671676) is 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-hydroxyhexyl)-1,3-dioxepane-4,7-dione.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-hydroxyhexyl)-1,3-dioxepane-4,7-dione?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-hydroxyhexyl)-1,3-dioxepane-4,7-dione is O=C1CCC(=O)OC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)(F)F)O1.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-hydroxyhexyl)-1,3-dioxepane-4,7-dione?
The InChIKey is GOZQDXHFWCABBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F12O5/c12-6(13,5-27-3(24)1-2-4(25)28-5)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)26/h5,26H,1-2H2.
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-hydroxyhexyl)-1,3-dioxepane-4,7-dione?
2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-hydroxyhexyl)-1,3-dioxepane-4,7-dione has a molecular weight of 446.14 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-hydroxyhexyl)-1,3-dioxepane-4,7-dione is sourced from PubChem (CID 155671676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).