oct-1-en-3-yl 2,3,4,5,6-pentafluorobenzoate

C15H15F5O2 — CID 91732064

IUPACoct-1-en-3-yl 2,3,4,5,6-pentafluorobenzoate
SMILESC=CC(CCCCC)OC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H15F5O2/c1-3-5-6-7-8(4-2)22-15(21)9-10(16)12(18)14(20)13(19)11(9)17/h4,8H,2-3,5-7H2,1H3
InChIKeyUSHYBFRTSOZVAP-UHFFFAOYSA-N
MW322.27 g/mol
LogP4.67
Rot. Bonds7

About oct-1-en-3-yl 2,3,4,5,6-pentafluorobenzoate

oct-1-en-3-yl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 91732064) has the molecular formula C15H15F5O2 and a molecular weight of 322.27 g/mol. Its IUPAC name is oct-1-en-3-yl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Nameoct-1-en-3-yl 2,3,4,5,6-pentafluorobenzoate
PubChem CID91732064
Molecular FormulaC15H15F5O2
Molecular Weight322.27 g/mol
Exact Mass322.10
IUPAC Nameoct-1-en-3-yl 2,3,4,5,6-pentafluorobenzoate
SMILESC=CC(CCCCC)OC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H15F5O2/c1-3-5-6-7-8(4-2)22-15(21)9-10(16)12(18)14(20)13(19)11(9)17/h4,8H,2-3,5-7H2,1H3
InChIKeyUSHYBFRTSOZVAP-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of oct-1-en-3-yl 2,3,4,5,6-pentafluorobenzoate (CID 91732064) is oct-1-en-3-yl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for oct-1-en-3-yl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for oct-1-en-3-yl 2,3,4,5,6-pentafluorobenzoate is C=CC(CCCCC)OC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of oct-1-en-3-yl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is USHYBFRTSOZVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F5O2/c1-3-5-6-7-8(4-2)22-15(21)9-10(16)12(18)14(20)13(19)11(9)17/h4,8H,2-3,5-7H2,1H3.
What are the key properties of oct-1-en-3-yl 2,3,4,5,6-pentafluorobenzoate?
oct-1-en-3-yl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 322.27 g/mol, XLogP of 4.67, 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 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 91732064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).