4-(2,2-difluoroethoxy)-2-methylpent-2-enoic acid

C8H12F2O3 — CID 87574478

IUPAC4-(2,2-difluoroethoxy)-2-methylpent-2-enoic acid
SMILESCC(=CC(C)OCC(F)F)C(=O)O
InChIInChI=1S/C8H12F2O3/c1-5(8(11)12)3-6(2)13-4-7(9)10/h3,6-7H,4H2,1-2H3,(H,11,12)
InChIKeyDYZGXRJQYLMWML-UHFFFAOYSA-N
MW194.18 g/mol
LogP1.69
Rot. Bonds5

About 4-(2,2-difluoroethoxy)-2-methylpent-2-enoic acid

4-(2,2-difluoroethoxy)-2-methylpent-2-enoic acid (PubChem CID 87574478) has the molecular formula C8H12F2O3 and a molecular weight of 194.18 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-2-methylpent-2-enoic acid
PubChem CID87574478
Molecular FormulaC8H12F2O3
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Name4-(2,2-difluoroethoxy)-2-methylpent-2-enoic acid
SMILESCC(=CC(C)OCC(F)F)C(=O)O
InChIInChI=1S/C8H12F2O3/c1-5(8(11)12)3-6(2)13-4-7(9)10/h3,6-7H,4H2,1-2H3,(H,11,12)
InChIKeyDYZGXRJQYLMWML-UHFFFAOYSA-N
XLogP1.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 51.69
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-(2,2-difluoroethoxy)-2-methylpent-2-enoic acid?
The IUPAC name of 4-(2,2-difluoroethoxy)-2-methylpent-2-enoic acid (CID 87574478) is 4-(2,2-difluoroethoxy)-2-methylpent-2-enoic acid.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-2-methylpent-2-enoic acid?
The canonical SMILES for 4-(2,2-difluoroethoxy)-2-methylpent-2-enoic acid is CC(=CC(C)OCC(F)F)C(=O)O.
What is the InChIKey of 4-(2,2-difluoroethoxy)-2-methylpent-2-enoic acid?
The InChIKey is DYZGXRJQYLMWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O3/c1-5(8(11)12)3-6(2)13-4-7(9)10/h3,6-7H,4H2,1-2H3,(H,11,12).
What are the key properties of 4-(2,2-difluoroethoxy)-2-methylpent-2-enoic acid?
4-(2,2-difluoroethoxy)-2-methylpent-2-enoic acid has a molecular weight of 194.18 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-2-methylpent-2-enoic acid is sourced from PubChem (CID 87574478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).