6-(3,3,4,4,4-pentafluorobutyl)dodecane

C16H29F5 — CID 126695237

IUPAC6-(3,3,4,4,4-pentafluorobutyl)dodecane
SMILESCCCCCCC(CCCCC)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H29F5/c1-3-5-7-9-11-14(10-8-6-4-2)12-13-15(17,18)16(19,20)21/h14H,3-13H2,1-2H3
InChIKeyCRYKLCXLKPJPQC-UHFFFAOYSA-N
MW316.40 g/mol
LogP7.13
Rot. Bonds12

About 6-(3,3,4,4,4-pentafluorobutyl)dodecane

6-(3,3,4,4,4-pentafluorobutyl)dodecane (PubChem CID 126695237) has the molecular formula C16H29F5 and a molecular weight of 316.40 g/mol. Its IUPAC name is 6-(3,3,4,4,4-pentafluorobutyl)dodecane.

Molecular Properties

Compound Name6-(3,3,4,4,4-pentafluorobutyl)dodecane
PubChem CID126695237
Molecular FormulaC16H29F5
Molecular Weight316.40 g/mol
Exact Mass316.22
IUPAC Name6-(3,3,4,4,4-pentafluorobutyl)dodecane
SMILESCCCCCCC(CCCCC)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H29F5/c1-3-5-7-9-11-14(10-8-6-4-2)12-13-15(17,18)16(19,20)21/h14H,3-13H2,1-2H3
InChIKeyCRYKLCXLKPJPQC-UHFFFAOYSA-N
XLogP7.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.40
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

7-(3,3,3-trifluoropropyl)tridecane
CID 126695367
1,1,1,2,2-pentafluorononadecane
CID 98452406
13-pentylheptacosane
CID 91387927
10-octylicosane
CID 20514731
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504
9-hexylicosane
CID 54443478
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
11-pentylheptacosane
CID 91575569
17-pentylhexatriacontane
CID 91327833

Frequently Asked Questions

What is the IUPAC name of 6-(3,3,4,4,4-pentafluorobutyl)dodecane?
The IUPAC name of 6-(3,3,4,4,4-pentafluorobutyl)dodecane (CID 126695237) is 6-(3,3,4,4,4-pentafluorobutyl)dodecane.
What is the SMILES notation for 6-(3,3,4,4,4-pentafluorobutyl)dodecane?
The canonical SMILES for 6-(3,3,4,4,4-pentafluorobutyl)dodecane is CCCCCCC(CCCCC)CCC(F)(F)C(F)(F)F.
What is the InChIKey of 6-(3,3,4,4,4-pentafluorobutyl)dodecane?
The InChIKey is CRYKLCXLKPJPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F5/c1-3-5-7-9-11-14(10-8-6-4-2)12-13-15(17,18)16(19,20)21/h14H,3-13H2,1-2H3.
What are the key properties of 6-(3,3,4,4,4-pentafluorobutyl)dodecane?
6-(3,3,4,4,4-pentafluorobutyl)dodecane has a molecular weight of 316.40 g/mol, XLogP of 7.13, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3,4,4,4-pentafluorobutyl)dodecane is sourced from PubChem (CID 126695237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).