methyl 2-(difluoromethylidene)-7-oxooctanoate

C10H14F2O3 — CID 11229734

IUPACmethyl 2-(difluoromethylidene)-7-oxooctanoate
SMILESCOC(=O)C(CCCCC(C)=O)=C(F)F
InChIInChI=1S/C10H14F2O3/c1-7(13)5-3-4-6-8(9(11)12)10(14)15-2/h3-6H2,1-2H3
InChIKeyZJQSDWMVNXQOTK-UHFFFAOYSA-N
MW220.21 g/mol
LogP2.46
Rot. Bonds6

About methyl 2-(difluoromethylidene)-7-oxooctanoate

methyl 2-(difluoromethylidene)-7-oxooctanoate (PubChem CID 11229734) has the molecular formula C10H14F2O3 and a molecular weight of 220.21 g/mol. Its IUPAC name is methyl 2-(difluoromethylidene)-7-oxooctanoate.

Molecular Properties

Compound Namemethyl 2-(difluoromethylidene)-7-oxooctanoate
PubChem CID11229734
Molecular FormulaC10H14F2O3
Molecular Weight220.21 g/mol
Exact Mass220.09
IUPAC Namemethyl 2-(difluoromethylidene)-7-oxooctanoate
SMILESCOC(=O)C(CCCCC(C)=O)=C(F)F
InChIInChI=1S/C10H14F2O3/c1-7(13)5-3-4-6-8(9(11)12)10(14)15-2/h3-6H2,1-2H3
InChIKeyZJQSDWMVNXQOTK-UHFFFAOYSA-N
XLogP2.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

Ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate
CID 18966809
Dodecafluorheptyl methylacrylate
CID 129851607
2,2,2-Trifluoroethyl 2-methyl-3-oxocyclohexene-1-carboxylate
CID 162410667
Ethyl 2-(difluoromethylidene)decanoate
CID 177852419
Methyl 2-(cyclopentylmethyl)-3,3-difluoroprop-2-enoate
CID 11298647
Methyl 2-(difluoromethylidene)heptanoate
CID 11412868
Methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate
CID 18966801
Ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methylideneoctanoate
CID 19010671
Ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methylidenedecanoate
CID 19421153
1,1,1,3,3,3-Hexafluoropropan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate
CID 19744939
Ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-2-methylidenedodecanoate
CID 20382961
Ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoro-2-methylideneundecanoate
CID 20382966

Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethylidene)-7-oxooctanoate?
The IUPAC name of methyl 2-(difluoromethylidene)-7-oxooctanoate (CID 11229734) is methyl 2-(difluoromethylidene)-7-oxooctanoate.
What is the SMILES notation for methyl 2-(difluoromethylidene)-7-oxooctanoate?
The canonical SMILES for methyl 2-(difluoromethylidene)-7-oxooctanoate is COC(=O)C(CCCCC(C)=O)=C(F)F.
What is the InChIKey of methyl 2-(difluoromethylidene)-7-oxooctanoate?
The InChIKey is ZJQSDWMVNXQOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O3/c1-7(13)5-3-4-6-8(9(11)12)10(14)15-2/h3-6H2,1-2H3.
What are the key properties of methyl 2-(difluoromethylidene)-7-oxooctanoate?
methyl 2-(difluoromethylidene)-7-oxooctanoate has a molecular weight of 220.21 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethylidene)-7-oxooctanoate is sourced from PubChem (CID 11229734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).