tert-butyl 8-fluorooctanoate

C12H23FO2 — CID 155896225

IUPACtert-butyl 8-fluorooctanoate
SMILESCC(C)(C)OC(=O)CCCCCCCF
InChIInChI=1S/C12H23FO2/c1-12(2,3)15-11(14)9-7-5-4-6-8-10-13/h4-10H2,1-3H3
InChIKeyDXKWVHSAPIOVKG-UHFFFAOYSA-N
MW218.31 g/mol
LogP3.64
Rot. Bonds7

About tert-butyl 8-fluorooctanoate

tert-butyl 8-fluorooctanoate (PubChem CID 155896225) has the molecular formula C12H23FO2 and a molecular weight of 218.31 g/mol. Its IUPAC name is tert-butyl 8-fluorooctanoate.

Molecular Properties

Compound Nametert-butyl 8-fluorooctanoate
PubChem CID155896225
Molecular FormulaC12H23FO2
Molecular Weight218.31 g/mol
Exact Mass218.17
IUPAC Nametert-butyl 8-fluorooctanoate
SMILESCC(C)(C)OC(=O)CCCCCCCF
InChIInChI=1S/C12H23FO2/c1-12(2,3)15-11(14)9-7-5-4-6-8-10-13/h4-10H2,1-3H3
InChIKeyDXKWVHSAPIOVKG-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.31
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl pentanedioate
CID 3016405
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl octacosanoate
CID 174872722
tert-butyl decanoate;hydrochloride
CID 172828660
8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate
CID 22106907
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654
tert-butyl 12-chlorododecanoate
CID 155893322
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl 18-chlorooctadecanoate
CID 155896070
tert-butyl 10-iododecanoate
CID 139600441

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-fluorooctanoate?
The IUPAC name of tert-butyl 8-fluorooctanoate (CID 155896225) is tert-butyl 8-fluorooctanoate.
What is the SMILES notation for tert-butyl 8-fluorooctanoate?
The canonical SMILES for tert-butyl 8-fluorooctanoate is CC(C)(C)OC(=O)CCCCCCCF.
What is the InChIKey of tert-butyl 8-fluorooctanoate?
The InChIKey is DXKWVHSAPIOVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FO2/c1-12(2,3)15-11(14)9-7-5-4-6-8-10-13/h4-10H2,1-3H3.
What are the key properties of tert-butyl 8-fluorooctanoate?
tert-butyl 8-fluorooctanoate has a molecular weight of 218.31 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-fluorooctanoate is sourced from PubChem (CID 155896225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).