ethyl 3,3-difluoro-2-hydroxypent-4-enoate

C7H10F2O3 — CID 87157931

IUPACethyl 3,3-difluoro-2-hydroxypent-4-enoate
SMILESC=CC(F)(F)C(O)C(=O)OCC
InChIInChI=1S/C7H10F2O3/c1-3-7(8,9)5(10)6(11)12-4-2/h3,5,10H,1,4H2,2H3
InChIKeyJWLZDNDLXFFVDL-UHFFFAOYSA-N
MW180.15 g/mol
LogP0.73
Rot. Bonds4

About ethyl 3,3-difluoro-2-hydroxypent-4-enoate

ethyl 3,3-difluoro-2-hydroxypent-4-enoate (PubChem CID 87157931) has the molecular formula C7H10F2O3 and a molecular weight of 180.15 g/mol. Its IUPAC name is ethyl 3,3-difluoro-2-hydroxypent-4-enoate.

Molecular Properties

Compound Nameethyl 3,3-difluoro-2-hydroxypent-4-enoate
PubChem CID87157931
Molecular FormulaC7H10F2O3
Molecular Weight180.15 g/mol
Exact Mass180.06
IUPAC Nameethyl 3,3-difluoro-2-hydroxypent-4-enoate
SMILESC=CC(F)(F)C(O)C(=O)OCC
InChIInChI=1S/C7H10F2O3/c1-3-7(8,9)5(10)6(11)12-4-2/h3,5,10H,1,4H2,2H3
InChIKeyJWLZDNDLXFFVDL-UHFFFAOYSA-N
XLogP0.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.15
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3,3-difluoro-2-hydroxypent-4-enoate 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 ethyl 3,3-difluoro-2-hydroxypent-4-enoate?
The IUPAC name of ethyl 3,3-difluoro-2-hydroxypent-4-enoate (CID 87157931) is ethyl 3,3-difluoro-2-hydroxypent-4-enoate.
What is the SMILES notation for ethyl 3,3-difluoro-2-hydroxypent-4-enoate?
The canonical SMILES for ethyl 3,3-difluoro-2-hydroxypent-4-enoate is C=CC(F)(F)C(O)C(=O)OCC.
What is the InChIKey of ethyl 3,3-difluoro-2-hydroxypent-4-enoate?
The InChIKey is JWLZDNDLXFFVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O3/c1-3-7(8,9)5(10)6(11)12-4-2/h3,5,10H,1,4H2,2H3.
What are the key properties of ethyl 3,3-difluoro-2-hydroxypent-4-enoate?
ethyl 3,3-difluoro-2-hydroxypent-4-enoate has a molecular weight of 180.15 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-difluoro-2-hydroxypent-4-enoate is sourced from PubChem (CID 87157931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).