dec-9-enyl 2,2,3,3,4,4,4-heptafluorobutanoate

C14H19F7O2 — CID 91692506

IUPACdec-9-enyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESC=CCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F7O2/c1-2-3-4-5-6-7-8-9-10-23-11(22)12(15,16)13(17,18)14(19,20)21/h2H,1,3-10H2
InChIKeyXFATYVOKIPHXLM-UHFFFAOYSA-N
MW352.29 g/mol
LogP5.28
Rot. Bonds11

About dec-9-enyl 2,2,3,3,4,4,4-heptafluorobutanoate

dec-9-enyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91692506) has the molecular formula C14H19F7O2 and a molecular weight of 352.29 g/mol. Its IUPAC name is dec-9-enyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Namedec-9-enyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91692506
Molecular FormulaC14H19F7O2
Molecular Weight352.29 g/mol
Exact Mass352.13
IUPAC Namedec-9-enyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESC=CCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F7O2/c1-2-3-4-5-6-7-8-9-10-23-11(22)12(15,16)13(17,18)14(19,20)21/h2H,1,3-10H2
InChIKeyXFATYVOKIPHXLM-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.29
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 dec-9-enyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of dec-9-enyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91692506) is dec-9-enyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for dec-9-enyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for dec-9-enyl 2,2,3,3,4,4,4-heptafluorobutanoate is C=CCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of dec-9-enyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is XFATYVOKIPHXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F7O2/c1-2-3-4-5-6-7-8-9-10-23-11(22)12(15,16)13(17,18)14(19,20)21/h2H,1,3-10H2.
What are the key properties of dec-9-enyl 2,2,3,3,4,4,4-heptafluorobutanoate?
dec-9-enyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 352.29 g/mol, XLogP of 5.28, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dec-9-enyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91692506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).