3,7-dimethyloct-6-enyl 2,2,3,3,4,4,4-heptafluorobutanoate

C14H19F7O2 — CID 91695202

IUPAC3,7-dimethyloct-6-enyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C)=CCCC(C)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F7O2/c1-9(2)5-4-6-10(3)7-8-23-11(22)12(15,16)13(17,18)14(19,20)21/h5,10H,4,6-8H2,1-3H3
InChIKeyYCJAGTWYIJIPQF-UHFFFAOYSA-N
MW352.29 g/mol
LogP5.14
Rot. Bonds8

About 3,7-dimethyloct-6-enyl 2,2,3,3,4,4,4-heptafluorobutanoate

3,7-dimethyloct-6-enyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91695202) has the molecular formula C14H19F7O2 and a molecular weight of 352.29 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91695202
Molecular FormulaC14H19F7O2
Molecular Weight352.29 g/mol
Exact Mass352.13
IUPAC Name3,7-dimethyloct-6-enyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C)=CCCC(C)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F7O2/c1-9(2)5-4-6-10(3)7-8-23-11(22)12(15,16)13(17,18)14(19,20)21/h5,10H,4,6-8H2,1-3H3
InChIKeyYCJAGTWYIJIPQF-UHFFFAOYSA-N
XLogP5.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.29
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91695202) is 3,7-dimethyloct-6-enyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 2,2,3,3,4,4,4-heptafluorobutanoate is CC(C)=CCCC(C)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,7-dimethyloct-6-enyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is YCJAGTWYIJIPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F7O2/c1-9(2)5-4-6-10(3)7-8-23-11(22)12(15,16)13(17,18)14(19,20)21/h5,10H,4,6-8H2,1-3H3.
What are the key properties of 3,7-dimethyloct-6-enyl 2,2,3,3,4,4,4-heptafluorobutanoate?
3,7-dimethyloct-6-enyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 352.29 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91695202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).