7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododeca-3,5-diyn-1-ol

C12H5F13O — CID 23237892

IUPAC7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododeca-3,5-diyn-1-ol
SMILESOCCC#CC#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H5F13O/c13-7(14,5-3-1-2-4-6-26)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h26H,4,6H2
InChIKeyLOBCLSNLXLTPSW-UHFFFAOYSA-N
MW412.15 g/mol
LogP4.11
Rot. Bonds5

About 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododeca-3,5-diyn-1-ol

7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododeca-3,5-diyn-1-ol (PubChem CID 23237892) has the molecular formula C12H5F13O and a molecular weight of 412.15 g/mol. Its IUPAC name is 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododeca-3,5-diyn-1-ol.

Molecular Properties

Compound Name7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododeca-3,5-diyn-1-ol
PubChem CID23237892
Molecular FormulaC12H5F13O
Molecular Weight412.15 g/mol
Exact Mass412.01
IUPAC Name7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododeca-3,5-diyn-1-ol
SMILESOCCC#CC#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H5F13O/c13-7(14,5-3-1-2-4-6-26)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h26H,4,6H2
InChIKeyLOBCLSNLXLTPSW-UHFFFAOYSA-N
XLogP4.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.15
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododeca-3,5-diyn-1-ol?
The IUPAC name of 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododeca-3,5-diyn-1-ol (CID 23237892) is 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododeca-3,5-diyn-1-ol.
What is the SMILES notation for 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododeca-3,5-diyn-1-ol?
The canonical SMILES for 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododeca-3,5-diyn-1-ol is OCCC#CC#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododeca-3,5-diyn-1-ol?
The InChIKey is LOBCLSNLXLTPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F13O/c13-7(14,5-3-1-2-4-6-26)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h26H,4,6H2.
What are the key properties of 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododeca-3,5-diyn-1-ol?
7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododeca-3,5-diyn-1-ol has a molecular weight of 412.15 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododeca-3,5-diyn-1-ol is sourced from PubChem (CID 23237892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).