2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid

C9H13FO3 — CID 79729549

IUPAC2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid
SMILESCCC1CC(=C(F)C(=O)O)CCO1
InChIInChI=1S/C9H13FO3/c1-2-7-5-6(3-4-13-7)8(10)9(11)12/h7H,2-5H2,1H3,(H,11,12)
InChIKeyYUBJEFBFQBCFSV-UHFFFAOYSA-N
MW188.20 g/mol
LogP1.88
Rot. Bonds2

About 2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid

2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid (PubChem CID 79729549) has the molecular formula C9H13FO3 and a molecular weight of 188.20 g/mol. Its IUPAC name is 2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid
PubChem CID79729549
Molecular FormulaC9H13FO3
Molecular Weight188.20 g/mol
Exact Mass188.08
IUPAC Name2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid
SMILESCCC1CC(=C(F)C(=O)O)CCO1
InChIInChI=1S/C9H13FO3/c1-2-7-5-6(3-4-13-7)8(10)9(11)12/h7H,2-5H2,1H3,(H,11,12)
InChIKeyYUBJEFBFQBCFSV-UHFFFAOYSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid?
The IUPAC name of 2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid (CID 79729549) is 2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid.
What is the SMILES notation for 2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid?
The canonical SMILES for 2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid is CCC1CC(=C(F)C(=O)O)CCO1.
What is the InChIKey of 2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid?
The InChIKey is YUBJEFBFQBCFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO3/c1-2-7-5-6(3-4-13-7)8(10)9(11)12/h7H,2-5H2,1H3,(H,11,12).
What are the key properties of 2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid?
2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid has a molecular weight of 188.20 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid is sourced from PubChem (CID 79729549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).