2-fluoro-5-methyl-3-phenylhex-2-enoic acid

C13H15FO2 — CID 79730184

IUPAC2-fluoro-5-methyl-3-phenylhex-2-enoic acid
SMILESCC(C)CC(=C(F)C(=O)O)c1ccccc1
InChIInChI=1S/C13H15FO2/c1-9(2)8-11(12(14)13(15)16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,15,16)
InChIKeyJHUJSIPALVHJFM-UHFFFAOYSA-N
MW222.26 g/mol
LogP3.50
Rot. Bonds4

About 2-fluoro-5-methyl-3-phenylhex-2-enoic acid

2-fluoro-5-methyl-3-phenylhex-2-enoic acid (PubChem CID 79730184) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-fluoro-5-methyl-3-phenylhex-2-enoic acid.

Molecular Properties

Compound Name2-fluoro-5-methyl-3-phenylhex-2-enoic acid
PubChem CID79730184
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Name2-fluoro-5-methyl-3-phenylhex-2-enoic acid
SMILESCC(C)CC(=C(F)C(=O)O)c1ccccc1
InChIInChI=1S/C13H15FO2/c1-9(2)8-11(12(14)13(15)16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,15,16)
InChIKeyJHUJSIPALVHJFM-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
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 2-fluoro-5-methyl-3-phenylhex-2-enoic acid?
The IUPAC name of 2-fluoro-5-methyl-3-phenylhex-2-enoic acid (CID 79730184) is 2-fluoro-5-methyl-3-phenylhex-2-enoic acid.
What is the SMILES notation for 2-fluoro-5-methyl-3-phenylhex-2-enoic acid?
The canonical SMILES for 2-fluoro-5-methyl-3-phenylhex-2-enoic acid is CC(C)CC(=C(F)C(=O)O)c1ccccc1.
What is the InChIKey of 2-fluoro-5-methyl-3-phenylhex-2-enoic acid?
The InChIKey is JHUJSIPALVHJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2/c1-9(2)8-11(12(14)13(15)16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,15,16).
What are the key properties of 2-fluoro-5-methyl-3-phenylhex-2-enoic acid?
2-fluoro-5-methyl-3-phenylhex-2-enoic acid has a molecular weight of 222.26 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-3-phenylhex-2-enoic acid is sourced from PubChem (CID 79730184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).