5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2,2-bis(hydroxymethyl)dodecane-1,3-diol

C14H13F17O4 — CID 151006815

IUPAC5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2,2-bis(hydroxymethyl)dodecane-1,3-diol
SMILESOCC(CO)(CO)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H13F17O4/c15-7(16,1-5(35)6(2-32,3-33)4-34)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5,32-35H,1-4H2
InChIKeyLVGJSHXTJQSDKQ-UHFFFAOYSA-N
MW568.22 g/mol
LogP3.71
Rot. Bonds12

About 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2,2-bis(hydroxymethyl)dodecane-1,3-diol

5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2,2-bis(hydroxymethyl)dodecane-1,3-diol (PubChem CID 151006815) has the molecular formula C14H13F17O4 and a molecular weight of 568.22 g/mol. Its IUPAC name is 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2,2-bis(hydroxymethyl)dodecane-1,3-diol.

Molecular Properties

Compound Name5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2,2-bis(hydroxymethyl)dodecane-1,3-diol
PubChem CID151006815
Molecular FormulaC14H13F17O4
Molecular Weight568.22 g/mol
Exact Mass568.05
IUPAC Name5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2,2-bis(hydroxymethyl)dodecane-1,3-diol
SMILESOCC(CO)(CO)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H13F17O4/c15-7(16,1-5(35)6(2-32,3-33)4-34)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5,32-35H,1-4H2
InChIKeyLVGJSHXTJQSDKQ-UHFFFAOYSA-N
XLogP3.71
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.22
LogP ≤ 53.71
H-Bond Donors ≤ 54
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 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2,2-bis(hydroxymethyl)dodecane-1,3-diol?
The IUPAC name of 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2,2-bis(hydroxymethyl)dodecane-1,3-diol (CID 151006815) is 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2,2-bis(hydroxymethyl)dodecane-1,3-diol.
What is the SMILES notation for 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2,2-bis(hydroxymethyl)dodecane-1,3-diol?
The canonical SMILES for 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2,2-bis(hydroxymethyl)dodecane-1,3-diol is OCC(CO)(CO)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2,2-bis(hydroxymethyl)dodecane-1,3-diol?
The InChIKey is LVGJSHXTJQSDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F17O4/c15-7(16,1-5(35)6(2-32,3-33)4-34)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5,32-35H,1-4H2.
What are the key properties of 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2,2-bis(hydroxymethyl)dodecane-1,3-diol?
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2,2-bis(hydroxymethyl)dodecane-1,3-diol has a molecular weight of 568.22 g/mol, XLogP of 3.71, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2,2-bis(hydroxymethyl)dodecane-1,3-diol is sourced from PubChem (CID 151006815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).