ethyl 3-fluoro-2,2-dihydroxypent-4-enoate

C7H11FO4 — CID 150431025

IUPACethyl 3-fluoro-2,2-dihydroxypent-4-enoate
SMILESC=CC(F)C(O)(O)C(=O)OCC
InChIInChI=1S/C7H11FO4/c1-3-5(8)7(10,11)6(9)12-4-2/h3,5,10-11H,1,4H2,2H3
InChIKeyHJTXXQZTAPAGEW-UHFFFAOYSA-N
MW178.16 g/mol
LogP-0.25
Rot. Bonds4

About ethyl 3-fluoro-2,2-dihydroxypent-4-enoate

ethyl 3-fluoro-2,2-dihydroxypent-4-enoate (PubChem CID 150431025) has the molecular formula C7H11FO4 and a molecular weight of 178.16 g/mol. Its IUPAC name is ethyl 3-fluoro-2,2-dihydroxypent-4-enoate.

Molecular Properties

Compound Nameethyl 3-fluoro-2,2-dihydroxypent-4-enoate
PubChem CID150431025
Molecular FormulaC7H11FO4
Molecular Weight178.16 g/mol
Exact Mass178.06
IUPAC Nameethyl 3-fluoro-2,2-dihydroxypent-4-enoate
SMILESC=CC(F)C(O)(O)C(=O)OCC
InChIInChI=1S/C7H11FO4/c1-3-5(8)7(10,11)6(9)12-4-2/h3,5,10-11H,1,4H2,2H3
InChIKeyHJTXXQZTAPAGEW-UHFFFAOYSA-N
XLogP-0.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-2,2-dihydroxypent-4-enoate?
The IUPAC name of ethyl 3-fluoro-2,2-dihydroxypent-4-enoate (CID 150431025) is ethyl 3-fluoro-2,2-dihydroxypent-4-enoate.
What is the SMILES notation for ethyl 3-fluoro-2,2-dihydroxypent-4-enoate?
The canonical SMILES for ethyl 3-fluoro-2,2-dihydroxypent-4-enoate is C=CC(F)C(O)(O)C(=O)OCC.
What is the InChIKey of ethyl 3-fluoro-2,2-dihydroxypent-4-enoate?
The InChIKey is HJTXXQZTAPAGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO4/c1-3-5(8)7(10,11)6(9)12-4-2/h3,5,10-11H,1,4H2,2H3.
What are the key properties of ethyl 3-fluoro-2,2-dihydroxypent-4-enoate?
ethyl 3-fluoro-2,2-dihydroxypent-4-enoate has a molecular weight of 178.16 g/mol, XLogP of -0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-2,2-dihydroxypent-4-enoate is sourced from PubChem (CID 150431025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).