methyl 3,3-difluoro-2-oxohex-5-enoate

C7H8F2O3 — CID 126549061

IUPACmethyl 3,3-difluoro-2-oxohex-5-enoate
SMILESC=CCC(F)(F)C(=O)C(=O)OC
InChIInChI=1S/C7H8F2O3/c1-3-4-7(8,9)5(10)6(11)12-2/h3H,1,4H2,2H3
InChIKeyPTCQICYCCLDFFM-UHFFFAOYSA-N
MW178.13 g/mol
LogP0.94
Rot. Bonds4

About methyl 3,3-difluoro-2-oxohex-5-enoate

methyl 3,3-difluoro-2-oxohex-5-enoate (PubChem CID 126549061) has the molecular formula C7H8F2O3 and a molecular weight of 178.13 g/mol. Its IUPAC name is methyl 3,3-difluoro-2-oxohex-5-enoate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-2-oxohex-5-enoate
PubChem CID126549061
Molecular FormulaC7H8F2O3
Molecular Weight178.13 g/mol
Exact Mass178.04
IUPAC Namemethyl 3,3-difluoro-2-oxohex-5-enoate
SMILESC=CCC(F)(F)C(=O)C(=O)OC
InChIInChI=1S/C7H8F2O3/c1-3-4-7(8,9)5(10)6(11)12-2/h3H,1,4H2,2H3
InChIKeyPTCQICYCCLDFFM-UHFFFAOYSA-N
XLogP0.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.13
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-2-oxohex-5-enoate?
The IUPAC name of methyl 3,3-difluoro-2-oxohex-5-enoate (CID 126549061) is methyl 3,3-difluoro-2-oxohex-5-enoate.
What is the SMILES notation for methyl 3,3-difluoro-2-oxohex-5-enoate?
The canonical SMILES for methyl 3,3-difluoro-2-oxohex-5-enoate is C=CCC(F)(F)C(=O)C(=O)OC.
What is the InChIKey of methyl 3,3-difluoro-2-oxohex-5-enoate?
The InChIKey is PTCQICYCCLDFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2O3/c1-3-4-7(8,9)5(10)6(11)12-2/h3H,1,4H2,2H3.
What are the key properties of methyl 3,3-difluoro-2-oxohex-5-enoate?
methyl 3,3-difluoro-2-oxohex-5-enoate has a molecular weight of 178.13 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoro-2-oxohex-5-enoate is sourced from PubChem (CID 126549061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).