4-(2-fluoroethoxy)-2-methylpent-2-enoic acid

C8H13FO3 — CID 87574152

IUPAC4-(2-fluoroethoxy)-2-methylpent-2-enoic acid
SMILESCC(=CC(C)OCCF)C(=O)O
InChIInChI=1S/C8H13FO3/c1-6(8(10)11)5-7(2)12-4-3-9/h5,7H,3-4H2,1-2H3,(H,10,11)
InChIKeyKXIIOKQCFXCATH-UHFFFAOYSA-N
MW176.19 g/mol
LogP1.39
Rot. Bonds5

About 4-(2-fluoroethoxy)-2-methylpent-2-enoic acid

4-(2-fluoroethoxy)-2-methylpent-2-enoic acid (PubChem CID 87574152) has the molecular formula C8H13FO3 and a molecular weight of 176.19 g/mol. Its IUPAC name is 4-(2-fluoroethoxy)-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name4-(2-fluoroethoxy)-2-methylpent-2-enoic acid
PubChem CID87574152
Molecular FormulaC8H13FO3
Molecular Weight176.19 g/mol
Exact Mass176.08
IUPAC Name4-(2-fluoroethoxy)-2-methylpent-2-enoic acid
SMILESCC(=CC(C)OCCF)C(=O)O
InChIInChI=1S/C8H13FO3/c1-6(8(10)11)5-7(2)12-4-3-9/h5,7H,3-4H2,1-2H3,(H,10,11)
InChIKeyKXIIOKQCFXCATH-UHFFFAOYSA-N
XLogP1.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 51.39
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 4-(2-fluoroethoxy)-2-methylpent-2-enoic acid?
The IUPAC name of 4-(2-fluoroethoxy)-2-methylpent-2-enoic acid (CID 87574152) is 4-(2-fluoroethoxy)-2-methylpent-2-enoic acid.
What is the SMILES notation for 4-(2-fluoroethoxy)-2-methylpent-2-enoic acid?
The canonical SMILES for 4-(2-fluoroethoxy)-2-methylpent-2-enoic acid is CC(=CC(C)OCCF)C(=O)O.
What is the InChIKey of 4-(2-fluoroethoxy)-2-methylpent-2-enoic acid?
The InChIKey is KXIIOKQCFXCATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO3/c1-6(8(10)11)5-7(2)12-4-3-9/h5,7H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 4-(2-fluoroethoxy)-2-methylpent-2-enoic acid?
4-(2-fluoroethoxy)-2-methylpent-2-enoic acid has a molecular weight of 176.19 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethoxy)-2-methylpent-2-enoic acid is sourced from PubChem (CID 87574152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).