dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate

C14H6F20O4 — CID 2737119

IUPACdimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate
SMILESCOC(=O)C(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)C(F)(F)C(=O)OC
InChIInChI=1S/C14H6F20O4/c1-37-3(35)5(15,16)7(19,20)9(23,24)11(27,28)13(31,32)14(33,34)12(29,30)10(25,26)8(21,22)6(17,18)4(36)38-2/h1-2H3
InChIKeyGHVIUCXUOSDTBP-UHFFFAOYSA-N
MW618.16 g/mol
LogP5.69
Rot. Bonds11

About dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate

dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate (PubChem CID 2737119) has the molecular formula C14H6F20O4 and a molecular weight of 618.16 g/mol. Its IUPAC name is dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate.

Molecular Properties

Compound Namedimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate
PubChem CID2737119
Molecular FormulaC14H6F20O4
Molecular Weight618.16 g/mol
Exact Mass617.99
IUPAC Namedimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate
SMILESCOC(=O)C(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)C(F)(F)C(=O)OC
InChIInChI=1S/C14H6F20O4/c1-37-3(35)5(15,16)7(19,20)9(23,24)11(27,28)13(31,32)14(33,34)12(29,30)10(25,26)8(21,22)6(17,18)4(36)38-2/h1-2H3
InChIKeyGHVIUCXUOSDTBP-UHFFFAOYSA-N
XLogP5.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.16
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate with MolForge

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Related Compounds

methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
CID 2782477
2,2,3,3,4,4-hexafluoro-5-methoxy-5-oxopentanoic acid;hydrofluoride
CID 88741812
methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,2,2-trifluoroethenoxy)hexanoate
CID 11058590
methyl 2,2,3,3,4,4-hexafluoro-5-hydroxypentanoate
CID 88623685
methyl 2,2,3,3,4,4,5,5-octafluoro-6-hydroxy-6-methoxyhexanoate
CID 171417883
methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxo-7-(2,4,6-trimethylphenyl)heptanoate
CID 12696875
methyl 2,2-difluoro-3,3-dihydroxybutanoate
CID 91543242
methyl 2,2,3,3,4,4,6,7,7-nonafluoro-5-oxohept-6-enoate
CID 20541670
methyl 2,2,3,3,4,4-hexafluoro-4-(1,2,2-trifluoroethenoxy)butanoate
CID 11403991
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononaneperoxoate
CID 15687701
(3,5-dimethylphenyl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 71672411

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate?
The IUPAC name of dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate (CID 2737119) is dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate.
What is the SMILES notation for dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate?
The canonical SMILES for dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate is COC(=O)C(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)C(F)(F)C(=O)OC.
What is the InChIKey of dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate?
The InChIKey is GHVIUCXUOSDTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F20O4/c1-37-3(35)5(15,16)7(19,20)9(23,24)11(27,28)13(31,32)14(33,34)12(29,30)10(25,26)8(21,22)6(17,18)4(36)38-2/h1-2H3.
What are the key properties of dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate?
dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate has a molecular weight of 618.16 g/mol, XLogP of 5.69, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate is sourced from PubChem (CID 2737119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).