dimethyl 2,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)butanedioate

C14H12F14O4 — CID 15006639

IUPACdimethyl 2,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)butanedioate
SMILESCOC(=O)C(CC(F)(F)C(F)(F)C(F)(F)F)C(CC(F)(F)C(F)(F)C(F)(F)F)C(=O)OC
InChIInChI=1S/C14H12F14O4/c1-31-7(29)5(3-9(15,16)11(19,20)13(23,24)25)6(8(30)32-2)4-10(17,18)12(21,22)14(26,27)28/h5-6H,3-4H2,1-2H3
InChIKeyHEHDJWAZFKYICM-UHFFFAOYSA-N
MW510.22 g/mol
LogP5.01
Rot. Bonds9

About dimethyl 2,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)butanedioate

dimethyl 2,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)butanedioate (PubChem CID 15006639) has the molecular formula C14H12F14O4 and a molecular weight of 510.22 g/mol. Its IUPAC name is dimethyl 2,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)butanedioate.

Molecular Properties

Compound Namedimethyl 2,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)butanedioate
PubChem CID15006639
Molecular FormulaC14H12F14O4
Molecular Weight510.22 g/mol
Exact Mass510.05
IUPAC Namedimethyl 2,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)butanedioate
SMILESCOC(=O)C(CC(F)(F)C(F)(F)C(F)(F)F)C(CC(F)(F)C(F)(F)C(F)(F)F)C(=O)OC
InChIInChI=1S/C14H12F14O4/c1-31-7(29)5(3-9(15,16)11(19,20)13(23,24)25)6(8(30)32-2)4-10(17,18)12(21,22)14(26,27)28/h5-6H,3-4H2,1-2H3
InChIKeyHEHDJWAZFKYICM-UHFFFAOYSA-N
XLogP5.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.22
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 2,3-bis(2,2,2-trifluoroethyl)butanedioate
CID 14272213
Dimethyl 2,3-bis(2,2-difluoroethyl)butanedioate
CID 15006637
Dimethyl 2-hexylbutanedioate
CID 13548035
3-Methyl-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoic acid ethyl ester
CID 15751753
Dimethyl 2-octylbutanedioate
CID 21678123
Methyl 2-(2,2,2-trifluoroethyl)octanoate
CID 13902170
Dimethyl 2-pentylbutanedioate
CID 10398408
Dimethyl 2,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)butanedioate
CID 15006640
Methyl 2-butyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 14343996
Dimethyl 4,4-difluorocyclohexane-1,2-dicarboxylate
CID 14365665
Methyl 7,7-difluoro-2-propylheptanoate
CID 15512412
Ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoate
CID 15751755

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)butanedioate?
The IUPAC name of dimethyl 2,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)butanedioate (CID 15006639) is dimethyl 2,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)butanedioate.
What is the SMILES notation for dimethyl 2,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)butanedioate?
The canonical SMILES for dimethyl 2,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)butanedioate is COC(=O)C(CC(F)(F)C(F)(F)C(F)(F)F)C(CC(F)(F)C(F)(F)C(F)(F)F)C(=O)OC.
What is the InChIKey of dimethyl 2,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)butanedioate?
The InChIKey is HEHDJWAZFKYICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F14O4/c1-31-7(29)5(3-9(15,16)11(19,20)13(23,24)25)6(8(30)32-2)4-10(17,18)12(21,22)14(26,27)28/h5-6H,3-4H2,1-2H3.
What are the key properties of dimethyl 2,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)butanedioate?
dimethyl 2,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)butanedioate has a molecular weight of 510.22 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)butanedioate is sourced from PubChem (CID 15006639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).