tert-butyl 4-fluoro-2,3-dihydroxyhept-6-enoate

C11H19FO4 — CID 174615627

IUPACtert-butyl 4-fluoro-2,3-dihydroxyhept-6-enoate
SMILESC=CCC(F)C(O)C(O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19FO4/c1-5-6-7(12)8(13)9(14)10(15)16-11(2,3)4/h5,7-9,13-14H,1,6H2,2-4H3
InChIKeyAKKAZQHKTFVNGP-UHFFFAOYSA-N
MW234.27 g/mol
LogP0.96
Rot. Bonds5

About tert-butyl 4-fluoro-2,3-dihydroxyhept-6-enoate

tert-butyl 4-fluoro-2,3-dihydroxyhept-6-enoate (PubChem CID 174615627) has the molecular formula C11H19FO4 and a molecular weight of 234.27 g/mol. Its IUPAC name is tert-butyl 4-fluoro-2,3-dihydroxyhept-6-enoate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-2,3-dihydroxyhept-6-enoate
PubChem CID174615627
Molecular FormulaC11H19FO4
Molecular Weight234.27 g/mol
Exact Mass234.13
IUPAC Nametert-butyl 4-fluoro-2,3-dihydroxyhept-6-enoate
SMILESC=CCC(F)C(O)C(O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19FO4/c1-5-6-7(12)8(13)9(14)10(15)16-11(2,3)4/h5,7-9,13-14H,1,6H2,2-4H3
InChIKeyAKKAZQHKTFVNGP-UHFFFAOYSA-N
XLogP0.96
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-2,3-dihydroxyhept-6-enoate?
The IUPAC name of tert-butyl 4-fluoro-2,3-dihydroxyhept-6-enoate (CID 174615627) is tert-butyl 4-fluoro-2,3-dihydroxyhept-6-enoate.
What is the SMILES notation for tert-butyl 4-fluoro-2,3-dihydroxyhept-6-enoate?
The canonical SMILES for tert-butyl 4-fluoro-2,3-dihydroxyhept-6-enoate is C=CCC(F)C(O)C(O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-fluoro-2,3-dihydroxyhept-6-enoate?
The InChIKey is AKKAZQHKTFVNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FO4/c1-5-6-7(12)8(13)9(14)10(15)16-11(2,3)4/h5,7-9,13-14H,1,6H2,2-4H3.
What are the key properties of tert-butyl 4-fluoro-2,3-dihydroxyhept-6-enoate?
tert-butyl 4-fluoro-2,3-dihydroxyhept-6-enoate has a molecular weight of 234.27 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-2,3-dihydroxyhept-6-enoate is sourced from PubChem (CID 174615627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).