hex-5-enyl 2,2,3,3,3-pentafluoropropanoate

C9H11F5O2 — CID 91694348

IUPAChex-5-enyl 2,2,3,3,3-pentafluoropropanoate
SMILESC=CCCCCOC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F5O2/c1-2-3-4-5-6-16-7(15)8(10,11)9(12,13)14/h2H,1,3-6H2
InChIKeySBKDCGOUTAEOCE-UHFFFAOYSA-N
MW246.17 g/mol
LogP3.08
Rot. Bonds6

About hex-5-enyl 2,2,3,3,3-pentafluoropropanoate

hex-5-enyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91694348) has the molecular formula C9H11F5O2 and a molecular weight of 246.17 g/mol. Its IUPAC name is hex-5-enyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Namehex-5-enyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID91694348
Molecular FormulaC9H11F5O2
Molecular Weight246.17 g/mol
Exact Mass246.07
IUPAC Namehex-5-enyl 2,2,3,3,3-pentafluoropropanoate
SMILESC=CCCCCOC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F5O2/c1-2-3-4-5-6-16-7(15)8(10,11)9(12,13)14/h2H,1,3-6H2
InChIKeySBKDCGOUTAEOCE-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 53.08
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 hex-5-enyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of hex-5-enyl 2,2,3,3,3-pentafluoropropanoate (CID 91694348) is hex-5-enyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for hex-5-enyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for hex-5-enyl 2,2,3,3,3-pentafluoropropanoate is C=CCCCCOC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of hex-5-enyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is SBKDCGOUTAEOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F5O2/c1-2-3-4-5-6-16-7(15)8(10,11)9(12,13)14/h2H,1,3-6H2.
What are the key properties of hex-5-enyl 2,2,3,3,3-pentafluoropropanoate?
hex-5-enyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 246.17 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91694348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).