4-O-[3,3,4,5,5,6,6-heptafluoro-4-(1,1,2,2-tetrafluoroethyl)hexyl] 1-O-hexyl 2-ethylbutanedioate

C20H27F11O4 — CID 21049974

IUPAC4-O-[3,3,4,5,5,6,6-heptafluoro-4-(1,1,2,2-tetrafluoroethyl)hexyl] 1-O-hexyl 2-ethylbutanedioate
SMILESCCCCCCOC(=O)C(CC)CC(=O)OCCC(F)(F)C(F)(C(F)(F)C(F)F)C(F)(F)C(F)F
InChIInChI=1S/C20H27F11O4/c1-3-5-6-7-9-35-14(33)12(4-2)11-13(32)34-10-8-17(25,26)20(31,18(27,28)15(21)22)19(29,30)16(23)24/h12,15-16H,3-11H2,1-2H3
InChIKeyBHKPNZOAEFMLGK-UHFFFAOYSA-N
MW540.41 g/mol
LogP6.60
Rot. Bonds17

About 4-O-[3,3,4,5,5,6,6-heptafluoro-4-(1,1,2,2-tetrafluoroethyl)hexyl] 1-O-hexyl 2-ethylbutanedioate

4-O-[3,3,4,5,5,6,6-heptafluoro-4-(1,1,2,2-tetrafluoroethyl)hexyl] 1-O-hexyl 2-ethylbutanedioate (PubChem CID 21049974) has the molecular formula C20H27F11O4 and a molecular weight of 540.41 g/mol. Its IUPAC name is 4-O-[3,3,4,5,5,6,6-heptafluoro-4-(1,1,2,2-tetrafluoroethyl)hexyl] 1-O-hexyl 2-ethylbutanedioate.

Molecular Properties

Compound Name4-O-[3,3,4,5,5,6,6-heptafluoro-4-(1,1,2,2-tetrafluoroethyl)hexyl] 1-O-hexyl 2-ethylbutanedioate
PubChem CID21049974
Molecular FormulaC20H27F11O4
Molecular Weight540.41 g/mol
Exact Mass540.17
IUPAC Name4-O-[3,3,4,5,5,6,6-heptafluoro-4-(1,1,2,2-tetrafluoroethyl)hexyl] 1-O-hexyl 2-ethylbutanedioate
SMILESCCCCCCOC(=O)C(CC)CC(=O)OCCC(F)(F)C(F)(C(F)(F)C(F)F)C(F)(F)C(F)F
InChIInChI=1S/C20H27F11O4/c1-3-5-6-7-9-35-14(33)12(4-2)11-13(32)34-10-8-17(25,26)20(31,18(27,28)15(21)22)19(29,30)16(23)24/h12,15-16H,3-11H2,1-2H3
InChIKeyBHKPNZOAEFMLGK-UHFFFAOYSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.41
LogP ≤ 56.60
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'}

Analyze 4-O-[3,3,4,5,5,6,6-heptafluoro-4-(1,1,2,2-tetrafluoroethyl)hexyl] 1-O-hexyl 2-ethylbutanedioate with MolForge

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Related Compounds

dihexyl 2-ethylbutanedioate
CID 138539583
4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate
CID 58933328
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate
CID 139714172
icosyl 2-ethylbutanoate
CID 91709792
nonadecyl 2-ethylbutanoate
CID 91709791
decyl 2-ethyldecanoate
CID 22665194
hexadecyl 2-ethyldecanoate
CID 22665192
1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate
CID 91741686
6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate
CID 91714187
1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate
CID 91744719
dioctyl 2-ethylpentadecanedioate
CID 87116486
4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate
CID 20783195

Frequently Asked Questions

What is the IUPAC name of 4-O-[3,3,4,5,5,6,6-heptafluoro-4-(1,1,2,2-tetrafluoroethyl)hexyl] 1-O-hexyl 2-ethylbutanedioate?
The IUPAC name of 4-O-[3,3,4,5,5,6,6-heptafluoro-4-(1,1,2,2-tetrafluoroethyl)hexyl] 1-O-hexyl 2-ethylbutanedioate (CID 21049974) is 4-O-[3,3,4,5,5,6,6-heptafluoro-4-(1,1,2,2-tetrafluoroethyl)hexyl] 1-O-hexyl 2-ethylbutanedioate.
What is the SMILES notation for 4-O-[3,3,4,5,5,6,6-heptafluoro-4-(1,1,2,2-tetrafluoroethyl)hexyl] 1-O-hexyl 2-ethylbutanedioate?
The canonical SMILES for 4-O-[3,3,4,5,5,6,6-heptafluoro-4-(1,1,2,2-tetrafluoroethyl)hexyl] 1-O-hexyl 2-ethylbutanedioate is CCCCCCOC(=O)C(CC)CC(=O)OCCC(F)(F)C(F)(C(F)(F)C(F)F)C(F)(F)C(F)F.
What is the InChIKey of 4-O-[3,3,4,5,5,6,6-heptafluoro-4-(1,1,2,2-tetrafluoroethyl)hexyl] 1-O-hexyl 2-ethylbutanedioate?
The InChIKey is BHKPNZOAEFMLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F11O4/c1-3-5-6-7-9-35-14(33)12(4-2)11-13(32)34-10-8-17(25,26)20(31,18(27,28)15(21)22)19(29,30)16(23)24/h12,15-16H,3-11H2,1-2H3.
What are the key properties of 4-O-[3,3,4,5,5,6,6-heptafluoro-4-(1,1,2,2-tetrafluoroethyl)hexyl] 1-O-hexyl 2-ethylbutanedioate?
4-O-[3,3,4,5,5,6,6-heptafluoro-4-(1,1,2,2-tetrafluoroethyl)hexyl] 1-O-hexyl 2-ethylbutanedioate has a molecular weight of 540.41 g/mol, XLogP of 6.60, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3,3,4,5,5,6,6-heptafluoro-4-(1,1,2,2-tetrafluoroethyl)hexyl] 1-O-hexyl 2-ethylbutanedioate is sourced from PubChem (CID 21049974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).