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

C11H15F5O2 — CID 91691550

IUPACoct-1-en-3-yl 2,2,3,3,3-pentafluoropropanoate
SMILESC=CC(CCCCC)OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H15F5O2/c1-3-5-6-7-8(4-2)18-9(17)10(12,13)11(14,15)16/h4,8H,2-3,5-7H2,1H3
InChIKeyQWKJNSPWLFHFQM-UHFFFAOYSA-N
MW274.23 g/mol
LogP3.86
Rot. Bonds7

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

oct-1-en-3-yl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91691550) has the molecular formula C11H15F5O2 and a molecular weight of 274.23 g/mol. Its IUPAC name is oct-1-en-3-yl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Nameoct-1-en-3-yl 2,2,3,3,3-pentafluoropropanoate
PubChem CID91691550
Molecular FormulaC11H15F5O2
Molecular Weight274.23 g/mol
Exact Mass274.10
IUPAC Nameoct-1-en-3-yl 2,2,3,3,3-pentafluoropropanoate
SMILESC=CC(CCCCC)OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H15F5O2/c1-3-5-6-7-8(4-2)18-9(17)10(12,13)11(14,15)16/h4,8H,2-3,5-7H2,1H3
InChIKeyQWKJNSPWLFHFQM-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 53.86
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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Related Compounds

1-Octen-3-yl acetate
CID 17121
1-Octen-3-yl butyrate
CID 27892
1-Octen-3-YL propionate
CID 545739
(3R)-1-Octen-3-yl acetate
CID 11019298
(R)-oct-1-en-3-yl butyrate
CID 24884436
1-Octen-3-ol, trifluoroacetate
CID 14535359
1-Octen-3-ol, heptafluorobutyrate
CID 91695233
Succinic acid, 1,1,1-trifluoroprop-2-yl oct-1-en-3-yl ester
CID 91732363
Succinic acid, 2,2,3,3-tetrafluoropropyl oct-1-en-3-yl ester
CID 91734875
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl oct-1-en-3-yl ester
CID 91742196
3,3-Difluoronon-1-en-4-yl prop-2-enoate
CID 71417609
[(6S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyloxy)oct-7-enyl] acetate
CID 134889183

Frequently Asked Questions

What is the IUPAC name of oct-1-en-3-yl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of oct-1-en-3-yl 2,2,3,3,3-pentafluoropropanoate (CID 91691550) is oct-1-en-3-yl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for oct-1-en-3-yl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for oct-1-en-3-yl 2,2,3,3,3-pentafluoropropanoate is C=CC(CCCCC)OC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of oct-1-en-3-yl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is QWKJNSPWLFHFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F5O2/c1-3-5-6-7-8(4-2)18-9(17)10(12,13)11(14,15)16/h4,8H,2-3,5-7H2,1H3.
What are the key properties of oct-1-en-3-yl 2,2,3,3,3-pentafluoropropanoate?
oct-1-en-3-yl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 274.23 g/mol, XLogP of 3.86, 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 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91691550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).