methyl 2-(difluoromethylidene)-3-methyl-3-(3-methylphenyl)butanoate

C14H16F2O2 — CID 25006920

IUPACmethyl 2-(difluoromethylidene)-3-methyl-3-(3-methylphenyl)butanoate
SMILESCOC(=O)C(=C(F)F)C(C)(C)c1cccc(C)c1
InChIInChI=1S/C14H16F2O2/c1-9-6-5-7-10(8-9)14(2,3)11(12(15)16)13(17)18-4/h5-8H,1-4H3
InChIKeyBLLIREWSMGNJSA-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.60
Rot. Bonds3

About methyl 2-(difluoromethylidene)-3-methyl-3-(3-methylphenyl)butanoate

methyl 2-(difluoromethylidene)-3-methyl-3-(3-methylphenyl)butanoate (PubChem CID 25006920) has the molecular formula C14H16F2O2 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 2-(difluoromethylidene)-3-methyl-3-(3-methylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(difluoromethylidene)-3-methyl-3-(3-methylphenyl)butanoate
PubChem CID25006920
Molecular FormulaC14H16F2O2
Molecular Weight254.28 g/mol
Exact Mass254.11
IUPAC Namemethyl 2-(difluoromethylidene)-3-methyl-3-(3-methylphenyl)butanoate
SMILESCOC(=O)C(=C(F)F)C(C)(C)c1cccc(C)c1
InChIInChI=1S/C14H16F2O2/c1-9-6-5-7-10(8-9)14(2,3)11(12(15)16)13(17)18-4/h5-8H,1-4H3
InChIKeyBLLIREWSMGNJSA-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethylidene)-3-methyl-3-(3-methylphenyl)butanoate?
The IUPAC name of methyl 2-(difluoromethylidene)-3-methyl-3-(3-methylphenyl)butanoate (CID 25006920) is methyl 2-(difluoromethylidene)-3-methyl-3-(3-methylphenyl)butanoate.
What is the SMILES notation for methyl 2-(difluoromethylidene)-3-methyl-3-(3-methylphenyl)butanoate?
The canonical SMILES for methyl 2-(difluoromethylidene)-3-methyl-3-(3-methylphenyl)butanoate is COC(=O)C(=C(F)F)C(C)(C)c1cccc(C)c1.
What is the InChIKey of methyl 2-(difluoromethylidene)-3-methyl-3-(3-methylphenyl)butanoate?
The InChIKey is BLLIREWSMGNJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O2/c1-9-6-5-7-10(8-9)14(2,3)11(12(15)16)13(17)18-4/h5-8H,1-4H3.
What are the key properties of methyl 2-(difluoromethylidene)-3-methyl-3-(3-methylphenyl)butanoate?
methyl 2-(difluoromethylidene)-3-methyl-3-(3-methylphenyl)butanoate has a molecular weight of 254.28 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethylidene)-3-methyl-3-(3-methylphenyl)butanoate is sourced from PubChem (CID 25006920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).