1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)dodecane

C20H29F13O — CID 19598605

IUPAC1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)dodecane
SMILESCCCCCCCCCCCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H29F13O/c1-2-3-4-5-6-7-8-9-10-11-13-34-14-12-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h2-14H2,1H3
InChIKeyXMEXBOKTSQUSCP-UHFFFAOYSA-N
MW532.43 g/mol
LogP9.05
Rot. Bonds18

About 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)dodecane

1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)dodecane (PubChem CID 19598605) has the molecular formula C20H29F13O and a molecular weight of 532.43 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)dodecane.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)dodecane
PubChem CID19598605
Molecular FormulaC20H29F13O
Molecular Weight532.43 g/mol
Exact Mass532.20
IUPAC Name1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)dodecane
SMILESCCCCCCCCCCCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H29F13O/c1-2-3-4-5-6-7-8-9-10-11-13-34-14-12-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h2-14H2,1H3
InChIKeyXMEXBOKTSQUSCP-UHFFFAOYSA-N
XLogP9.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.43
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)dodecane?
The IUPAC name of 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)dodecane (CID 19598605) is 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)dodecane.
What is the SMILES notation for 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)dodecane?
The canonical SMILES for 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)dodecane is CCCCCCCCCCCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)dodecane?
The InChIKey is XMEXBOKTSQUSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F13O/c1-2-3-4-5-6-7-8-9-10-11-13-34-14-12-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h2-14H2,1H3.
What are the key properties of 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)dodecane?
1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)dodecane has a molecular weight of 532.43 g/mol, XLogP of 9.05, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)dodecane is sourced from PubChem (CID 19598605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).