4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorotridecan-1-ol

C13H16F12O — CID 121403329

IUPAC4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorotridecan-1-ol
SMILESCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCO
InChIInChI=1S/C13H16F12O/c1-2-3-5-8(14,15)10(18,19)12(22,23)13(24,25)11(20,21)9(16,17)6-4-7-26/h26H,2-7H2,1H3
InChIKeyJMMNTXLPZXNGJP-UHFFFAOYSA-N
MW416.25 g/mol
LogP5.76
Rot. Bonds11

About 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorotridecan-1-ol

4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorotridecan-1-ol (PubChem CID 121403329) has the molecular formula C13H16F12O and a molecular weight of 416.25 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorotridecan-1-ol.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorotridecan-1-ol
PubChem CID121403329
Molecular FormulaC13H16F12O
Molecular Weight416.25 g/mol
Exact Mass416.10
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorotridecan-1-ol
SMILESCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCO
InChIInChI=1S/C13H16F12O/c1-2-3-5-8(14,15)10(18,19)12(22,23)13(24,25)11(20,21)9(16,17)6-4-7-26/h26H,2-7H2,1H3
InChIKeyJMMNTXLPZXNGJP-UHFFFAOYSA-N
XLogP5.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.25
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorotridecan-1-ol with MolForge

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Related Compounds

9,9,10,10,11,11,12,12,13,13,14,14-dodecafluorooctadecan-1-ol
CID 121403458
5,5,6,6,7,7,8,8,9,9,10,10-dodecafluoroheptadecan-1-ol
CID 121403452
10,10,11,11,12,12,13,13-octafluorohexadecan-1-ol
CID 121403306
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorotetradecane
CID 22002799
4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-10-pentoxydecan-1-ol
CID 121403333
1,1,1,2,2,3,3,4,4-nonafluorooctane
CID 22002951
9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-hexadecafluorohexacosane
CID 89419205
4,4,5,5,6,6,7,7-octafluoro-7-octoxyheptan-1-ol
CID 121403285
(E)-4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorotridec-10-en-1-ol
CID 121403330
7,7,8,8,9,9,10,10,11,12,12,12-dodecafluoro-11-(trifluoromethyl)dodecan-1-ol
CID 54057329
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorododecane
CID 163290372
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodotriacontane
CID 138394291

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorotridecan-1-ol?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorotridecan-1-ol (CID 121403329) is 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorotridecan-1-ol.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorotridecan-1-ol?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorotridecan-1-ol is CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCO.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorotridecan-1-ol?
The InChIKey is JMMNTXLPZXNGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F12O/c1-2-3-5-8(14,15)10(18,19)12(22,23)13(24,25)11(20,21)9(16,17)6-4-7-26/h26H,2-7H2,1H3.
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorotridecan-1-ol?
4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorotridecan-1-ol has a molecular weight of 416.25 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorotridecan-1-ol is sourced from PubChem (CID 121403329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).