tert-butyl 2-fluorohept-6-enoate

C11H19FO2 — CID 151088187

IUPACtert-butyl 2-fluorohept-6-enoate
SMILESC=CCCCC(F)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19FO2/c1-5-6-7-8-9(12)10(13)14-11(2,3)4/h5,9H,1,6-8H2,2-4H3
InChIKeyMLOBYQOXYWBSNY-UHFFFAOYSA-N
MW202.27 g/mol
LogP3.02
Rot. Bonds5

About tert-butyl 2-fluorohept-6-enoate

tert-butyl 2-fluorohept-6-enoate (PubChem CID 151088187) has the molecular formula C11H19FO2 and a molecular weight of 202.27 g/mol. Its IUPAC name is tert-butyl 2-fluorohept-6-enoate.

Molecular Properties

Compound Nametert-butyl 2-fluorohept-6-enoate
PubChem CID151088187
Molecular FormulaC11H19FO2
Molecular Weight202.27 g/mol
Exact Mass202.14
IUPAC Nametert-butyl 2-fluorohept-6-enoate
SMILESC=CCCCC(F)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19FO2/c1-5-6-7-8-9(12)10(13)14-11(2,3)4/h5,9H,1,6-8H2,2-4H3
InChIKeyMLOBYQOXYWBSNY-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-fluorohept-6-enoate?
The IUPAC name of tert-butyl 2-fluorohept-6-enoate (CID 151088187) is tert-butyl 2-fluorohept-6-enoate.
What is the SMILES notation for tert-butyl 2-fluorohept-6-enoate?
The canonical SMILES for tert-butyl 2-fluorohept-6-enoate is C=CCCCC(F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-fluorohept-6-enoate?
The InChIKey is MLOBYQOXYWBSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FO2/c1-5-6-7-8-9(12)10(13)14-11(2,3)4/h5,9H,1,6-8H2,2-4H3.
What are the key properties of tert-butyl 2-fluorohept-6-enoate?
tert-butyl 2-fluorohept-6-enoate has a molecular weight of 202.27 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluorohept-6-enoate is sourced from PubChem (CID 151088187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).