3-methylbut-2-enyl 2,3,4,5,6-pentafluorobenzoate

C12H9F5O2 — CID 530987

IUPAC3-methylbut-2-enyl 2,3,4,5,6-pentafluorobenzoate
SMILESCC(C)=CCOC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H9F5O2/c1-5(2)3-4-19-12(18)6-7(13)9(15)11(17)10(16)8(6)14/h3H,4H2,1-2H3
InChIKeyDCHOROKVNQCKKX-UHFFFAOYSA-N
MW280.19 g/mol
LogP3.51
Rot. Bonds3

About 3-methylbut-2-enyl 2,3,4,5,6-pentafluorobenzoate

3-methylbut-2-enyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 530987) has the molecular formula C12H9F5O2 and a molecular weight of 280.19 g/mol. Its IUPAC name is 3-methylbut-2-enyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name3-methylbut-2-enyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID530987
Molecular FormulaC12H9F5O2
Molecular Weight280.19 g/mol
Exact Mass280.05
IUPAC Name3-methylbut-2-enyl 2,3,4,5,6-pentafluorobenzoate
SMILESCC(C)=CCOC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H9F5O2/c1-5(2)3-4-19-12(18)6-7(13)9(15)11(17)10(16)8(6)14/h3H,4H2,1-2H3
InChIKeyDCHOROKVNQCKKX-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.19
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3-methylbut-2-enyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of 3-methylbut-2-enyl 2,3,4,5,6-pentafluorobenzoate (CID 530987) is 3-methylbut-2-enyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for 3-methylbut-2-enyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for 3-methylbut-2-enyl 2,3,4,5,6-pentafluorobenzoate is CC(C)=CCOC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-methylbut-2-enyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is DCHOROKVNQCKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5O2/c1-5(2)3-4-19-12(18)6-7(13)9(15)11(17)10(16)8(6)14/h3H,4H2,1-2H3.
What are the key properties of 3-methylbut-2-enyl 2,3,4,5,6-pentafluorobenzoate?
3-methylbut-2-enyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 280.19 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 530987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).