2-(2-ethyl-2-methyloxan-4-ylidene)-2-fluoroacetic acid

C10H15FO3 — CID 79729823

IUPAC2-(2-ethyl-2-methyloxan-4-ylidene)-2-fluoroacetic acid
SMILESCCC1(C)CC(=C(F)C(=O)O)CCO1
InChIInChI=1S/C10H15FO3/c1-3-10(2)6-7(4-5-14-10)8(11)9(12)13/h3-6H2,1-2H3,(H,12,13)
InChIKeyAKQHYZMFVAKQDX-UHFFFAOYSA-N
MW202.22 g/mol
LogP2.27
Rot. Bonds2

About 2-(2-ethyl-2-methyloxan-4-ylidene)-2-fluoroacetic acid

2-(2-ethyl-2-methyloxan-4-ylidene)-2-fluoroacetic acid (PubChem CID 79729823) has the molecular formula C10H15FO3 and a molecular weight of 202.22 g/mol. Its IUPAC name is 2-(2-ethyl-2-methyloxan-4-ylidene)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(2-ethyl-2-methyloxan-4-ylidene)-2-fluoroacetic acid
PubChem CID79729823
Molecular FormulaC10H15FO3
Molecular Weight202.22 g/mol
Exact Mass202.10
IUPAC Name2-(2-ethyl-2-methyloxan-4-ylidene)-2-fluoroacetic acid
SMILESCCC1(C)CC(=C(F)C(=O)O)CCO1
InChIInChI=1S/C10H15FO3/c1-3-10(2)6-7(4-5-14-10)8(11)9(12)13/h3-6H2,1-2H3,(H,12,13)
InChIKeyAKQHYZMFVAKQDX-UHFFFAOYSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.22
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-ethyl-2-methyloxan-4-ylidene)-2-fluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-2-methyloxan-4-ylidene)-2-fluoroacetic acid?
The IUPAC name of 2-(2-ethyl-2-methyloxan-4-ylidene)-2-fluoroacetic acid (CID 79729823) is 2-(2-ethyl-2-methyloxan-4-ylidene)-2-fluoroacetic acid.
What is the SMILES notation for 2-(2-ethyl-2-methyloxan-4-ylidene)-2-fluoroacetic acid?
The canonical SMILES for 2-(2-ethyl-2-methyloxan-4-ylidene)-2-fluoroacetic acid is CCC1(C)CC(=C(F)C(=O)O)CCO1.
What is the InChIKey of 2-(2-ethyl-2-methyloxan-4-ylidene)-2-fluoroacetic acid?
The InChIKey is AKQHYZMFVAKQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FO3/c1-3-10(2)6-7(4-5-14-10)8(11)9(12)13/h3-6H2,1-2H3,(H,12,13).
What are the key properties of 2-(2-ethyl-2-methyloxan-4-ylidene)-2-fluoroacetic acid?
2-(2-ethyl-2-methyloxan-4-ylidene)-2-fluoroacetic acid has a molecular weight of 202.22 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-2-methyloxan-4-ylidene)-2-fluoroacetic acid is sourced from PubChem (CID 79729823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).