3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecan-1-ol

C12H13F13O — CID 87061527

IUPAC3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecan-1-ol
SMILESOCCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H13F13O/c13-7(14,1-2-9(17,18)10(19,20)5-6-26)8(15,16)3-4-11(21,22)12(23,24)25/h26H,1-6H2
InChIKeyZSSGQKVHSWOMGP-UHFFFAOYSA-N
MW420.21 g/mol
LogP5.67
Rot. Bonds10

About 3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecan-1-ol

3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecan-1-ol (PubChem CID 87061527) has the molecular formula C12H13F13O and a molecular weight of 420.21 g/mol. Its IUPAC name is 3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecan-1-ol.

Molecular Properties

Compound Name3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecan-1-ol
PubChem CID87061527
Molecular FormulaC12H13F13O
Molecular Weight420.21 g/mol
Exact Mass420.08
IUPAC Name3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecan-1-ol
SMILESOCCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H13F13O/c13-7(14,1-2-9(17,18)10(19,20)5-6-26)8(15,16)3-4-11(21,22)12(23,24)25/h26H,1-6H2
InChIKeyZSSGQKVHSWOMGP-UHFFFAOYSA-N
XLogP5.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.21
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,2,2,5,5,6,6,9,9,10,10,10-tetradecafluorodecane
CID 607523
1,1,1,2,2,5,5,5-octafluoropentane
CID 22457046
3,3-difluoro-4,4-dimethylpentan-1-ol
CID 105429698
sodium;hydride;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 175519012
3,3,4,4-tetrafluoro-4-(1,1,2,2,2-pentafluoroethoxy)butan-1-ol
CID 131727974
2,2,3,3,4,4-hexafluorohexane-1,6-diol
CID 176905212
(E)-8,8,9,9,9-pentafluoronon-4-en-1-ol
CID 25215934
3,3,4,4,5,5,6,6-octafluoro-8-sulfanyloctan-1-ol
CID 87063801
2,2,3,3-tetrafluoro-5-hydroxypentanoic acid
CID 154295532
methyl 2,2,5,5,6,6,9,9,10,10,10-undecafluorodecanoate
CID 87161863
2,2-bis(trifluoromethyl)butane-1,4-diol
CID 117062728
3,4,4,4-tetrafluoro-3-methylbutan-1-ol
CID 142168875

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecan-1-ol?
The IUPAC name of 3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecan-1-ol (CID 87061527) is 3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecan-1-ol.
What is the SMILES notation for 3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecan-1-ol?
The canonical SMILES for 3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecan-1-ol is OCCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecan-1-ol?
The InChIKey is ZSSGQKVHSWOMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F13O/c13-7(14,1-2-9(17,18)10(19,20)5-6-26)8(15,16)3-4-11(21,22)12(23,24)25/h26H,1-6H2.
What are the key properties of 3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecan-1-ol?
3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecan-1-ol has a molecular weight of 420.21 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecan-1-ol is sourced from PubChem (CID 87061527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).