bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate

C20H34F4O4 — CID 174482724

IUPACbis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate
SMILESCC(C)CCCCCOC(=O)C(F)(F)C(F)(F)C(=O)OCCCCCC(C)C
InChIInChI=1S/C20H34F4O4/c1-15(2)11-7-5-9-13-27-17(25)19(21,22)20(23,24)18(26)28-14-10-6-8-12-16(3)4/h15-16H,5-14H2,1-4H3
InChIKeyYYSCMSCEUNKCOG-UHFFFAOYSA-N
MW414.48 g/mol
LogP5.78
Rot. Bonds15

About bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate

bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate (PubChem CID 174482724) has the molecular formula C20H34F4O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate.

Molecular Properties

Compound Namebis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate
PubChem CID174482724
Molecular FormulaC20H34F4O4
Molecular Weight414.48 g/mol
Exact Mass414.24
IUPAC Namebis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate
SMILESCC(C)CCCCCOC(=O)C(F)(F)C(F)(F)C(=O)OCCCCCC(C)C
InChIInChI=1S/C20H34F4O4/c1-15(2)11-7-5-9-13-27-17(25)19(21,22)20(23,24)18(26)28-14-10-6-8-12-16(3)4/h15-16H,5-14H2,1-4H3
InChIKeyYYSCMSCEUNKCOG-UHFFFAOYSA-N
XLogP5.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methylhexyl 2,2-dimethylpropanoate
CID 88620729
16-methylheptadecyl 2,2,3-trimethylhexanoate
CID 19704601
bis(8-methylnonyl) carbonate
CID 23302119
bis(14-methylpentadecyl) oxalate
CID 88541014
16-methylheptadecyl carbamate
CID 175072884
14-methylpentadecyl carbamate
CID 175375850
6-methylheptyl acetate
CID 175958030
bis(16-methylheptadecyl) 2,2-dihydroxybutanedioate
CID 87276617
5-methylhexyl 2-methyl-2,3-bis(sulfanyl)propanoate
CID 175047806
bis(6-methylheptyl) 2,3-dihydroxybutanedioate
CID 87505003
16-methylheptadecyl (2S)-2-aminopropanoate
CID 138561160
bis(6-methylheptyl) propanedioate
CID 141192474

Frequently Asked Questions

What is the IUPAC name of bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate?
The IUPAC name of bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate (CID 174482724) is bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate.
What is the SMILES notation for bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate?
The canonical SMILES for bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate is CC(C)CCCCCOC(=O)C(F)(F)C(F)(F)C(=O)OCCCCCC(C)C.
What is the InChIKey of bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate?
The InChIKey is YYSCMSCEUNKCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F4O4/c1-15(2)11-7-5-9-13-27-17(25)19(21,22)20(23,24)18(26)28-14-10-6-8-12-16(3)4/h15-16H,5-14H2,1-4H3.
What are the key properties of bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate?
bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate has a molecular weight of 414.48 g/mol, XLogP of 5.78, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate is sourced from PubChem (CID 174482724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).