(E)-3-(2-fluoro-4,5-dimethylphenyl)hex-2-enoic acid

C14H17FO2 — CID 83957903

IUPAC(E)-3-(2-fluoro-4,5-dimethylphenyl)hex-2-enoic acid
SMILESCCC/C(=C\C(=O)O)c1cc(C)c(C)cc1F
InChIInChI=1S/C14H17FO2/c1-4-5-11(8-14(16)17)12-6-9(2)10(3)7-13(12)15/h6-8H,4-5H2,1-3H3,(H,16,17)/b11-8+
InChIKeyGNJHEACIQJOFAI-DHZHZOJOSA-N
MW236.29 g/mol
LogP3.71
Rot. Bonds4

About (E)-3-(2-fluoro-4,5-dimethylphenyl)hex-2-enoic acid

(E)-3-(2-fluoro-4,5-dimethylphenyl)hex-2-enoic acid (PubChem CID 83957903) has the molecular formula C14H17FO2 and a molecular weight of 236.29 g/mol. Its IUPAC name is (E)-3-(2-fluoro-4,5-dimethylphenyl)hex-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-fluoro-4,5-dimethylphenyl)hex-2-enoic acid
PubChem CID83957903
Molecular FormulaC14H17FO2
Molecular Weight236.29 g/mol
Exact Mass236.12
IUPAC Name(E)-3-(2-fluoro-4,5-dimethylphenyl)hex-2-enoic acid
SMILESCCC/C(=C\C(=O)O)c1cc(C)c(C)cc1F
InChIInChI=1S/C14H17FO2/c1-4-5-11(8-14(16)17)12-6-9(2)10(3)7-13(12)15/h6-8H,4-5H2,1-3H3,(H,16,17)/b11-8+
InChIKeyGNJHEACIQJOFAI-DHZHZOJOSA-N
XLogP3.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluoro-4,5-dimethylphenyl)hex-2-enoic acid?
The IUPAC name of (E)-3-(2-fluoro-4,5-dimethylphenyl)hex-2-enoic acid (CID 83957903) is (E)-3-(2-fluoro-4,5-dimethylphenyl)hex-2-enoic acid.
What is the SMILES notation for (E)-3-(2-fluoro-4,5-dimethylphenyl)hex-2-enoic acid?
The canonical SMILES for (E)-3-(2-fluoro-4,5-dimethylphenyl)hex-2-enoic acid is CCC/C(=C\C(=O)O)c1cc(C)c(C)cc1F.
What is the InChIKey of (E)-3-(2-fluoro-4,5-dimethylphenyl)hex-2-enoic acid?
The InChIKey is GNJHEACIQJOFAI-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H17FO2/c1-4-5-11(8-14(16)17)12-6-9(2)10(3)7-13(12)15/h6-8H,4-5H2,1-3H3,(H,16,17)/b11-8+.
What are the key properties of (E)-3-(2-fluoro-4,5-dimethylphenyl)hex-2-enoic acid?
(E)-3-(2-fluoro-4,5-dimethylphenyl)hex-2-enoic acid has a molecular weight of 236.29 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluoro-4,5-dimethylphenyl)hex-2-enoic acid is sourced from PubChem (CID 83957903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).