methyl 2-(difluoromethylidene)undecanoate

C13H22F2O2 — CID 11368651

IUPACmethyl 2-(difluoromethylidene)undecanoate
SMILESCCCCCCCCCC(C(=O)OC)=C(F)F
InChIInChI=1S/C13H22F2O2/c1-3-4-5-6-7-8-9-10-11(12(14)15)13(16)17-2/h3-10H2,1-2H3
InChIKeyNHLVPBAMKKWHIL-UHFFFAOYSA-N
MW248.31 g/mol
LogP4.45
Rot. Bonds9

About methyl 2-(difluoromethylidene)undecanoate

methyl 2-(difluoromethylidene)undecanoate (PubChem CID 11368651) has the molecular formula C13H22F2O2 and a molecular weight of 248.31 g/mol. Its IUPAC name is methyl 2-(difluoromethylidene)undecanoate.

Molecular Properties

Compound Namemethyl 2-(difluoromethylidene)undecanoate
PubChem CID11368651
Molecular FormulaC13H22F2O2
Molecular Weight248.31 g/mol
Exact Mass248.16
IUPAC Namemethyl 2-(difluoromethylidene)undecanoate
SMILESCCCCCCCCCC(C(=O)OC)=C(F)F
InChIInChI=1S/C13H22F2O2/c1-3-4-5-6-7-8-9-10-11(12(14)15)13(16)17-2/h3-10H2,1-2H3
InChIKeyNHLVPBAMKKWHIL-UHFFFAOYSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethylidene)undecanoate?
The IUPAC name of methyl 2-(difluoromethylidene)undecanoate (CID 11368651) is methyl 2-(difluoromethylidene)undecanoate.
What is the SMILES notation for methyl 2-(difluoromethylidene)undecanoate?
The canonical SMILES for methyl 2-(difluoromethylidene)undecanoate is CCCCCCCCCC(C(=O)OC)=C(F)F.
What is the InChIKey of methyl 2-(difluoromethylidene)undecanoate?
The InChIKey is NHLVPBAMKKWHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2O2/c1-3-4-5-6-7-8-9-10-11(12(14)15)13(16)17-2/h3-10H2,1-2H3.
What are the key properties of methyl 2-(difluoromethylidene)undecanoate?
methyl 2-(difluoromethylidene)undecanoate has a molecular weight of 248.31 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethylidene)undecanoate is sourced from PubChem (CID 11368651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).