(E)-3-(2-fluoro-4-methylphenyl)hex-2-enoic acid

C13H15FO2 — CID 83957347

IUPAC(E)-3-(2-fluoro-4-methylphenyl)hex-2-enoic acid
SMILESCCC/C(=C\C(=O)O)c1ccc(C)cc1F
InChIInChI=1S/C13H15FO2/c1-3-4-10(8-13(15)16)11-6-5-9(2)7-12(11)14/h5-8H,3-4H2,1-2H3,(H,15,16)/b10-8+
InChIKeyWCEOMCJBCFZWPS-CSKARUKUSA-N
MW222.26 g/mol
LogP3.40
Rot. Bonds4

About (E)-3-(2-fluoro-4-methylphenyl)hex-2-enoic acid

(E)-3-(2-fluoro-4-methylphenyl)hex-2-enoic acid (PubChem CID 83957347) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is (E)-3-(2-fluoro-4-methylphenyl)hex-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-fluoro-4-methylphenyl)hex-2-enoic acid
PubChem CID83957347
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Name(E)-3-(2-fluoro-4-methylphenyl)hex-2-enoic acid
SMILESCCC/C(=C\C(=O)O)c1ccc(C)cc1F
InChIInChI=1S/C13H15FO2/c1-3-4-10(8-13(15)16)11-6-5-9(2)7-12(11)14/h5-8H,3-4H2,1-2H3,(H,15,16)/b10-8+
InChIKeyWCEOMCJBCFZWPS-CSKARUKUSA-N
XLogP3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 53.40
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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Related Compounds

(E)-3-(2-fluoro-4,5-dimethylphenyl)hex-2-enoic acid
CID 83957903
1-(2-fluoro-4-methylphenyl)butan-1-one
CID 83957348
1-(2-fluoro-4-methylphenyl)octan-1-one
CID 114966540
(Z)-3-(2,4-dimethylphenyl)-5,5-dimethylhex-2-enoic acid
CID 82295376
(E)-3-(2-ethyl-4-methoxyphenyl)hex-2-enoic acid
CID 83959086
1-(2-fluoro-4-methylphenyl)-3-methylbut-2-en-1-one
CID 115780792
(E)-3-[2-methoxy-5-(trifluoromethyl)phenyl]hex-2-enoic acid
CID 83949724
1-(2-fluoro-4-methylphenyl)-2-methylpentan-1-one
CID 107891346
2-amino-1-(2-fluoro-4-methylphenyl)ethanone
CID 59233227
(E)-3-(4-fluoro-3-methylphenyl)hept-2-enoic acid
CID 82049175
N-ethyl-2-fluoro-4-methyl-N-propylbenzamide
CID 79779356
(E)-3-(4-aminophenyl)hex-2-enoic acid
CID 112721870

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluoro-4-methylphenyl)hex-2-enoic acid?
The IUPAC name of (E)-3-(2-fluoro-4-methylphenyl)hex-2-enoic acid (CID 83957347) is (E)-3-(2-fluoro-4-methylphenyl)hex-2-enoic acid.
What is the SMILES notation for (E)-3-(2-fluoro-4-methylphenyl)hex-2-enoic acid?
The canonical SMILES for (E)-3-(2-fluoro-4-methylphenyl)hex-2-enoic acid is CCC/C(=C\C(=O)O)c1ccc(C)cc1F.
What is the InChIKey of (E)-3-(2-fluoro-4-methylphenyl)hex-2-enoic acid?
The InChIKey is WCEOMCJBCFZWPS-CSKARUKUSA-N. The full InChI is InChI=1S/C13H15FO2/c1-3-4-10(8-13(15)16)11-6-5-9(2)7-12(11)14/h5-8H,3-4H2,1-2H3,(H,15,16)/b10-8+.
What are the key properties of (E)-3-(2-fluoro-4-methylphenyl)hex-2-enoic acid?
(E)-3-(2-fluoro-4-methylphenyl)hex-2-enoic acid has a molecular weight of 222.26 g/mol, XLogP of 3.40, 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-methylphenyl)hex-2-enoic acid is sourced from PubChem (CID 83957347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).