tert-butyl 4-fluoro-5,7-dihydroxyhept-6-enoate

C11H19FO4 — CID 152626980

IUPACtert-butyl 4-fluoro-5,7-dihydroxyhept-6-enoate
SMILESCC(C)(C)OC(=O)CCC(F)C(O)C=CO
InChIInChI=1S/C11H19FO4/c1-11(2,3)16-10(15)5-4-8(12)9(14)6-7-13/h6-9,13-14H,4-5H2,1-3H3
InChIKeyZCSKLPHBRHSLQP-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.88
Rot. Bonds5

About tert-butyl 4-fluoro-5,7-dihydroxyhept-6-enoate

tert-butyl 4-fluoro-5,7-dihydroxyhept-6-enoate (PubChem CID 152626980) has the molecular formula C11H19FO4 and a molecular weight of 234.27 g/mol. Its IUPAC name is tert-butyl 4-fluoro-5,7-dihydroxyhept-6-enoate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-5,7-dihydroxyhept-6-enoate
PubChem CID152626980
Molecular FormulaC11H19FO4
Molecular Weight234.27 g/mol
Exact Mass234.13
IUPAC Nametert-butyl 4-fluoro-5,7-dihydroxyhept-6-enoate
SMILESCC(C)(C)OC(=O)CCC(F)C(O)C=CO
InChIInChI=1S/C11H19FO4/c1-11(2,3)16-10(15)5-4-8(12)9(14)6-7-13/h6-9,13-14H,4-5H2,1-3H3
InChIKeyZCSKLPHBRHSLQP-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-5,7-dihydroxyhept-6-enoate?
The IUPAC name of tert-butyl 4-fluoro-5,7-dihydroxyhept-6-enoate (CID 152626980) is tert-butyl 4-fluoro-5,7-dihydroxyhept-6-enoate.
What is the SMILES notation for tert-butyl 4-fluoro-5,7-dihydroxyhept-6-enoate?
The canonical SMILES for tert-butyl 4-fluoro-5,7-dihydroxyhept-6-enoate is CC(C)(C)OC(=O)CCC(F)C(O)C=CO.
What is the InChIKey of tert-butyl 4-fluoro-5,7-dihydroxyhept-6-enoate?
The InChIKey is ZCSKLPHBRHSLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FO4/c1-11(2,3)16-10(15)5-4-8(12)9(14)6-7-13/h6-9,13-14H,4-5H2,1-3H3.
What are the key properties of tert-butyl 4-fluoro-5,7-dihydroxyhept-6-enoate?
tert-butyl 4-fluoro-5,7-dihydroxyhept-6-enoate has a molecular weight of 234.27 g/mol, XLogP of 1.88, 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-5,7-dihydroxyhept-6-enoate is sourced from PubChem (CID 152626980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).