oct-1-en-3-yl 2,3,3,3-tetrafluoropropanoate

C11H16F4O2 — CID 19891412

IUPACoct-1-en-3-yl 2,3,3,3-tetrafluoropropanoate
SMILESC=CC(CCCCC)OC(=O)C(F)C(F)(F)F
InChIInChI=1S/C11H16F4O2/c1-3-5-6-7-8(4-2)17-10(16)9(12)11(13,14)15/h4,8-9H,2-3,5-7H2,1H3
InChIKeySHUSGGNADUZPAA-UHFFFAOYSA-N
MW256.24 g/mol
LogP3.56
Rot. Bonds7

About oct-1-en-3-yl 2,3,3,3-tetrafluoropropanoate

oct-1-en-3-yl 2,3,3,3-tetrafluoropropanoate (PubChem CID 19891412) has the molecular formula C11H16F4O2 and a molecular weight of 256.24 g/mol. Its IUPAC name is oct-1-en-3-yl 2,3,3,3-tetrafluoropropanoate.

Molecular Properties

Compound Nameoct-1-en-3-yl 2,3,3,3-tetrafluoropropanoate
PubChem CID19891412
Molecular FormulaC11H16F4O2
Molecular Weight256.24 g/mol
Exact Mass256.11
IUPAC Nameoct-1-en-3-yl 2,3,3,3-tetrafluoropropanoate
SMILESC=CC(CCCCC)OC(=O)C(F)C(F)(F)F
InChIInChI=1S/C11H16F4O2/c1-3-5-6-7-8(4-2)17-10(16)9(12)11(13,14)15/h4,8-9H,2-3,5-7H2,1H3
InChIKeySHUSGGNADUZPAA-UHFFFAOYSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 53.56
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'}

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Frequently Asked Questions

What is the IUPAC name of oct-1-en-3-yl 2,3,3,3-tetrafluoropropanoate?
The IUPAC name of oct-1-en-3-yl 2,3,3,3-tetrafluoropropanoate (CID 19891412) is oct-1-en-3-yl 2,3,3,3-tetrafluoropropanoate.
What is the SMILES notation for oct-1-en-3-yl 2,3,3,3-tetrafluoropropanoate?
The canonical SMILES for oct-1-en-3-yl 2,3,3,3-tetrafluoropropanoate is C=CC(CCCCC)OC(=O)C(F)C(F)(F)F.
What is the InChIKey of oct-1-en-3-yl 2,3,3,3-tetrafluoropropanoate?
The InChIKey is SHUSGGNADUZPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F4O2/c1-3-5-6-7-8(4-2)17-10(16)9(12)11(13,14)15/h4,8-9H,2-3,5-7H2,1H3.
What are the key properties of oct-1-en-3-yl 2,3,3,3-tetrafluoropropanoate?
oct-1-en-3-yl 2,3,3,3-tetrafluoropropanoate has a molecular weight of 256.24 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-en-3-yl 2,3,3,3-tetrafluoropropanoate is sourced from PubChem (CID 19891412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).