dimethyl 2-fluoropentanedioate

C7H11FO4 — CID 10535304

IUPACdimethyl 2-fluoropentanedioate
SMILESCOC(=O)CCC(F)C(=O)OC
InChIInChI=1S/C7H11FO4/c1-11-6(9)4-3-5(8)7(10)12-2/h5H,3-4H2,1-2H3
InChIKeyPUCKJKGHEKWARP-UHFFFAOYSA-N
MW178.16 g/mol
LogP0.45
Rot. Bonds4

About dimethyl 2-fluoropentanedioate

dimethyl 2-fluoropentanedioate (PubChem CID 10535304) has the molecular formula C7H11FO4 and a molecular weight of 178.16 g/mol. Its IUPAC name is dimethyl 2-fluoropentanedioate.

Molecular Properties

Compound Namedimethyl 2-fluoropentanedioate
PubChem CID10535304
Molecular FormulaC7H11FO4
Molecular Weight178.16 g/mol
Exact Mass178.06
IUPAC Namedimethyl 2-fluoropentanedioate
SMILESCOC(=O)CCC(F)C(=O)OC
InChIInChI=1S/C7H11FO4/c1-11-6(9)4-3-5(8)7(10)12-2/h5H,3-4H2,1-2H3
InChIKeyPUCKJKGHEKWARP-UHFFFAOYSA-N
XLogP0.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-fluoropentanedioate?
The IUPAC name of dimethyl 2-fluoropentanedioate (CID 10535304) is dimethyl 2-fluoropentanedioate.
What is the SMILES notation for dimethyl 2-fluoropentanedioate?
The canonical SMILES for dimethyl 2-fluoropentanedioate is COC(=O)CCC(F)C(=O)OC.
What is the InChIKey of dimethyl 2-fluoropentanedioate?
The InChIKey is PUCKJKGHEKWARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO4/c1-11-6(9)4-3-5(8)7(10)12-2/h5H,3-4H2,1-2H3.
What are the key properties of dimethyl 2-fluoropentanedioate?
dimethyl 2-fluoropentanedioate has a molecular weight of 178.16 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-fluoropentanedioate is sourced from PubChem (CID 10535304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).