[(E)-4-methylhex-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate

C14H13F5O2 — CID 134889367

IUPAC[(E)-4-methylhex-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate
SMILESCC/C(C)=C/C(C)OC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H13F5O2/c1-4-6(2)5-7(3)21-14(20)8-9(15)11(17)13(19)12(18)10(8)16/h5,7H,4H2,1-3H3/b6-5+
InChIKeyABAQDCRZWAFCHN-AATRIKPKSA-N
MW308.25 g/mol
LogP4.28
Rot. Bonds4

About [(E)-4-methylhex-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate

[(E)-4-methylhex-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate (PubChem CID 134889367) has the molecular formula C14H13F5O2 and a molecular weight of 308.25 g/mol. Its IUPAC name is [(E)-4-methylhex-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name[(E)-4-methylhex-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate
PubChem CID134889367
Molecular FormulaC14H13F5O2
Molecular Weight308.25 g/mol
Exact Mass308.08
IUPAC Name[(E)-4-methylhex-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate
SMILESCC/C(C)=C/C(C)OC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H13F5O2/c1-4-6(2)5-7(3)21-14(20)8-9(15)11(17)13(19)12(18)10(8)16/h5,7H,4H2,1-3H3/b6-5+
InChIKeyABAQDCRZWAFCHN-AATRIKPKSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 54.28
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 [(E)-4-methylhex-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of [(E)-4-methylhex-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate (CID 134889367) is [(E)-4-methylhex-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for [(E)-4-methylhex-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for [(E)-4-methylhex-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate is CC/C(C)=C/C(C)OC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [(E)-4-methylhex-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is ABAQDCRZWAFCHN-AATRIKPKSA-N. The full InChI is InChI=1S/C14H13F5O2/c1-4-6(2)5-7(3)21-14(20)8-9(15)11(17)13(19)12(18)10(8)16/h5,7H,4H2,1-3H3/b6-5+.
What are the key properties of [(E)-4-methylhex-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate?
[(E)-4-methylhex-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 308.25 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-methylhex-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 134889367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).