pent-4-en-2-yl 2,3,4,5,6-pentafluorobenzoate

C12H9F5O2 — CID 86142613

IUPACpent-4-en-2-yl 2,3,4,5,6-pentafluorobenzoate
SMILESC=CCC(C)OC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H9F5O2/c1-3-4-5(2)19-12(18)6-7(13)9(15)11(17)10(16)8(6)14/h3,5H,1,4H2,2H3
InChIKeyWPDVFLKYMQQYGM-UHFFFAOYSA-N
MW280.19 g/mol
LogP3.50
Rot. Bonds4

About pent-4-en-2-yl 2,3,4,5,6-pentafluorobenzoate

pent-4-en-2-yl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 86142613) has the molecular formula C12H9F5O2 and a molecular weight of 280.19 g/mol. Its IUPAC name is pent-4-en-2-yl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Namepent-4-en-2-yl 2,3,4,5,6-pentafluorobenzoate
PubChem CID86142613
Molecular FormulaC12H9F5O2
Molecular Weight280.19 g/mol
Exact Mass280.05
IUPAC Namepent-4-en-2-yl 2,3,4,5,6-pentafluorobenzoate
SMILESC=CCC(C)OC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H9F5O2/c1-3-4-5(2)19-12(18)6-7(13)9(15)11(17)10(16)8(6)14/h3,5H,1,4H2,2H3
InChIKeyWPDVFLKYMQQYGM-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.19
LogP ≤ 53.50
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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Related Compounds

[(2R)-pent-4-en-2-yl] acetate
CID 11040717
prop-2-enyl 2,3,4,5,6-pentafluorobenzoate
CID 606766
bis(prop-2-enyl) 2,4,5,6-tetrafluorobenzene-1,3-dicarboxylate
CID 71338498
oct-1-en-3-yl 2,3,4,5,6-pentafluorobenzoate
CID 91732064
pent-4-en-2-yl 2,2,2-triaminoacetate
CID 173458415
[(E)-4-methylhex-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate
CID 134889367
[(E)-4-methylnon-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate
CID 134889451
but-3-yn-2-yl 2,3,4,5,6-pentafluorobenzoate
CID 530986
pent-4-en-2-yl phenylselanylformate
CID 10333274
pent-4-en-2-yl 3-chlorobutanoate
CID 527686
1-(1-butoxypropan-2-yloxy)propan-2-yl 2,3,4,5,6-pentafluorobenzoate
CID 91738734
pent-4-en-2-yl 4-chloro-4-oxobutanoate
CID 91710630

Frequently Asked Questions

What is the IUPAC name of pent-4-en-2-yl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of pent-4-en-2-yl 2,3,4,5,6-pentafluorobenzoate (CID 86142613) is pent-4-en-2-yl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for pent-4-en-2-yl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for pent-4-en-2-yl 2,3,4,5,6-pentafluorobenzoate is C=CCC(C)OC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of pent-4-en-2-yl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is WPDVFLKYMQQYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5O2/c1-3-4-5(2)19-12(18)6-7(13)9(15)11(17)10(16)8(6)14/h3,5H,1,4H2,2H3.
What are the key properties of pent-4-en-2-yl 2,3,4,5,6-pentafluorobenzoate?
pent-4-en-2-yl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 280.19 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-en-2-yl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 86142613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).