methyl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecanoate

C14H5F21O2 — CID 53374997

IUPACmethyl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecanoate
SMILESCOC(=O)C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(F)F
InChIInChI=1S/C14H5F21O2/c1-37-5(36)3(4(15)16)2-6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)35/h2H2,1H3
InChIKeyCOWFAWNIQOFXFZ-UHFFFAOYSA-N
MW604.15 g/mol
LogP7.34
Rot. Bonds10

About methyl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecanoate

methyl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecanoate (PubChem CID 53374997) has the molecular formula C14H5F21O2 and a molecular weight of 604.15 g/mol. Its IUPAC name is methyl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecanoate.

Molecular Properties

Compound Namemethyl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecanoate
PubChem CID53374997
Molecular FormulaC14H5F21O2
Molecular Weight604.15 g/mol
Exact Mass604.00
IUPAC Namemethyl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecanoate
SMILESCOC(=O)C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(F)F
InChIInChI=1S/C14H5F21O2/c1-37-5(36)3(4(15)16)2-6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)35/h2H2,1H3
InChIKeyCOWFAWNIQOFXFZ-UHFFFAOYSA-N
XLogP7.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.15
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 18966809
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl 2-methylidenehexanoate
CID 101900931
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Ethyl 2-(difluoromethylidene)decanoate
CID 177852419
Methyl 2-(difluoromethylidene)-7-oxooctanoate
CID 11229734
Methyl 2-(cyclopentylmethyl)-3,3-difluoroprop-2-enoate
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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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecanoate?
The IUPAC name of methyl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecanoate (CID 53374997) is methyl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecanoate.
What is the SMILES notation for methyl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecanoate?
The canonical SMILES for methyl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecanoate is COC(=O)C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(F)F.
What is the InChIKey of methyl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecanoate?
The InChIKey is COWFAWNIQOFXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F21O2/c1-37-5(36)3(4(15)16)2-6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)35/h2H2,1H3.
What are the key properties of methyl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecanoate?
methyl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecanoate has a molecular weight of 604.15 g/mol, XLogP of 7.34, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecanoate is sourced from PubChem (CID 53374997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).