methyl 4-(4,4-difluoro-3-oxopentanoyl)bicyclo[2.2.2]octane-1-carboxylate

C15H20F2O4 — CID 154682826

IUPACmethyl 4-(4,4-difluoro-3-oxopentanoyl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(C(=O)CC(=O)C(C)(F)F)(CC1)CC2
InChIInChI=1S/C15H20F2O4/c1-13(16,17)10(18)9-11(19)14-3-6-15(7-4-14,8-5-14)12(20)21-2/h3-9H2,1-2H3
InChIKeyABNWZYAIMUKNAZ-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.68
Rot. Bonds5

About methyl 4-(4,4-difluoro-3-oxopentanoyl)bicyclo[2.2.2]octane-1-carboxylate

methyl 4-(4,4-difluoro-3-oxopentanoyl)bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 154682826) has the molecular formula C15H20F2O4 and a molecular weight of 302.32 g/mol. Its IUPAC name is methyl 4-(4,4-difluoro-3-oxopentanoyl)bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4,4-difluoro-3-oxopentanoyl)bicyclo[2.2.2]octane-1-carboxylate
PubChem CID154682826
Molecular FormulaC15H20F2O4
Molecular Weight302.32 g/mol
Exact Mass302.13
IUPAC Namemethyl 4-(4,4-difluoro-3-oxopentanoyl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(C(=O)CC(=O)C(C)(F)F)(CC1)CC2
InChIInChI=1S/C15H20F2O4/c1-13(16,17)10(18)9-11(19)14-3-6-15(7-4-14,8-5-14)12(20)21-2/h3-9H2,1-2H3
InChIKeyABNWZYAIMUKNAZ-UHFFFAOYSA-N
XLogP2.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,4-difluoro-3-oxopentanoyl)bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-(4,4-difluoro-3-oxopentanoyl)bicyclo[2.2.2]octane-1-carboxylate (CID 154682826) is methyl 4-(4,4-difluoro-3-oxopentanoyl)bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-(4,4-difluoro-3-oxopentanoyl)bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-(4,4-difluoro-3-oxopentanoyl)bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(C(=O)CC(=O)C(C)(F)F)(CC1)CC2.
What is the InChIKey of methyl 4-(4,4-difluoro-3-oxopentanoyl)bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is ABNWZYAIMUKNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O4/c1-13(16,17)10(18)9-11(19)14-3-6-15(7-4-14,8-5-14)12(20)21-2/h3-9H2,1-2H3.
What are the key properties of methyl 4-(4,4-difluoro-3-oxopentanoyl)bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-(4,4-difluoro-3-oxopentanoyl)bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 302.32 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,4-difluoro-3-oxopentanoyl)bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 154682826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).