3-fluoro-2-methylidenehexanoic acid

C7H11FO2 — CID 22603727

IUPAC3-fluoro-2-methylidenehexanoic acid
SMILESC=C(C(=O)O)C(F)CCC
InChIInChI=1S/C7H11FO2/c1-3-4-6(8)5(2)7(9)10/h6H,2-4H2,1H3,(H,9,10)
InChIKeyJBQGZDDFSDAOPN-UHFFFAOYSA-N
MW146.16 g/mol
LogP1.77
Rot. Bonds4

About 3-fluoro-2-methylidenehexanoic acid

3-fluoro-2-methylidenehexanoic acid (PubChem CID 22603727) has the molecular formula C7H11FO2 and a molecular weight of 146.16 g/mol. Its IUPAC name is 3-fluoro-2-methylidenehexanoic acid.

Molecular Properties

Compound Name3-fluoro-2-methylidenehexanoic acid
PubChem CID22603727
Molecular FormulaC7H11FO2
Molecular Weight146.16 g/mol
Exact Mass146.07
IUPAC Name3-fluoro-2-methylidenehexanoic acid
SMILESC=C(C(=O)O)C(F)CCC
InChIInChI=1S/C7H11FO2/c1-3-4-6(8)5(2)7(9)10/h6H,2-4H2,1H3,(H,9,10)
InChIKeyJBQGZDDFSDAOPN-UHFFFAOYSA-N
XLogP1.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.16
LogP ≤ 51.77
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 3-fluoro-2-methylidenehexanoic acid?
The IUPAC name of 3-fluoro-2-methylidenehexanoic acid (CID 22603727) is 3-fluoro-2-methylidenehexanoic acid.
What is the SMILES notation for 3-fluoro-2-methylidenehexanoic acid?
The canonical SMILES for 3-fluoro-2-methylidenehexanoic acid is C=C(C(=O)O)C(F)CCC.
What is the InChIKey of 3-fluoro-2-methylidenehexanoic acid?
The InChIKey is JBQGZDDFSDAOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO2/c1-3-4-6(8)5(2)7(9)10/h6H,2-4H2,1H3,(H,9,10).
What are the key properties of 3-fluoro-2-methylidenehexanoic acid?
3-fluoro-2-methylidenehexanoic acid has a molecular weight of 146.16 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methylidenehexanoic acid is sourced from PubChem (CID 22603727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).