methyl 2-(difluoromethylidene)heptanoate

C9H14F2O2 — CID 11412868

IUPACmethyl 2-(difluoromethylidene)heptanoate
SMILESCCCCCC(C(=O)OC)=C(F)F
InChIInChI=1S/C9H14F2O2/c1-3-4-5-6-7(8(10)11)9(12)13-2/h3-6H2,1-2H3
InChIKeyVZKZUFUJPCHSRR-UHFFFAOYSA-N
MW192.20 g/mol
LogP2.89
Rot. Bonds5

About methyl 2-(difluoromethylidene)heptanoate

methyl 2-(difluoromethylidene)heptanoate (PubChem CID 11412868) has the molecular formula C9H14F2O2 and a molecular weight of 192.20 g/mol. Its IUPAC name is methyl 2-(difluoromethylidene)heptanoate.

Molecular Properties

Compound Namemethyl 2-(difluoromethylidene)heptanoate
PubChem CID11412868
Molecular FormulaC9H14F2O2
Molecular Weight192.20 g/mol
Exact Mass192.10
IUPAC Namemethyl 2-(difluoromethylidene)heptanoate
SMILESCCCCCC(C(=O)OC)=C(F)F
InChIInChI=1S/C9H14F2O2/c1-3-4-5-6-7(8(10)11)9(12)13-2/h3-6H2,1-2H3
InChIKeyVZKZUFUJPCHSRR-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 52.89
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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Related Compounds

Ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate
CID 18966809
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl 2-methylidenehexanoate
CID 101900931
Dodecafluorheptyl methylacrylate
CID 129851607
Hexafluorobutyl methyl acrylate
CID 177838524
Ethyl 2-(difluoromethylidene)decanoate
CID 177852419
Methyl 2-pentyl-2,3-butadienoate
CID 12705492
Methyl 2-ethenylideneoctanoate
CID 13040308
Methyl 2-(difluoromethylidene)-7-oxooctanoate
CID 11229734
Methyl 2-(cyclopentylmethyl)-3,3-difluoroprop-2-enoate
CID 11298647
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethylidene)heptanoate?
The IUPAC name of methyl 2-(difluoromethylidene)heptanoate (CID 11412868) is methyl 2-(difluoromethylidene)heptanoate.
What is the SMILES notation for methyl 2-(difluoromethylidene)heptanoate?
The canonical SMILES for methyl 2-(difluoromethylidene)heptanoate is CCCCCC(C(=O)OC)=C(F)F.
What is the InChIKey of methyl 2-(difluoromethylidene)heptanoate?
The InChIKey is VZKZUFUJPCHSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O2/c1-3-4-5-6-7(8(10)11)9(12)13-2/h3-6H2,1-2H3.
What are the key properties of methyl 2-(difluoromethylidene)heptanoate?
methyl 2-(difluoromethylidene)heptanoate has a molecular weight of 192.20 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethylidene)heptanoate is sourced from PubChem (CID 11412868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).