2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylate

C23H18F24O4 — CID 101326063

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylate
SMILESCC1(C)C(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC1C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C23H18F24O4/c1-13(2)7(4-9(48)50-5-14(28,29)18(36,37)22(44,45)20(40,41)16(32,33)11(24)25)3-8(13)10(49)51-6-15(30,31)19(38,39)23(46,47)21(42,43)17(34,35)12(26)27/h7-8,11-12H,3-6H2,1-2H3
InChIKeyGSPGBEQHSJCVTA-UHFFFAOYSA-N
MW814.34 g/mol
LogP9.01
Rot. Bonds17

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylate

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylate (PubChem CID 101326063) has the molecular formula C23H18F24O4 and a molecular weight of 814.34 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylate
PubChem CID101326063
Molecular FormulaC23H18F24O4
Molecular Weight814.34 g/mol
Exact Mass814.08
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylate
SMILESCC1(C)C(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC1C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C23H18F24O4/c1-13(2)7(4-9(48)50-5-14(28,29)18(36,37)22(44,45)20(40,41)16(32,33)11(24)25)3-8(13)10(49)51-6-15(30,31)19(38,39)23(46,47)21(42,43)17(34,35)12(26)27/h7-8,11-12H,3-6H2,1-2H3
InChIKeyGSPGBEQHSJCVTA-UHFFFAOYSA-N
XLogP9.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.34
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylate (CID 101326063) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylate is CC1(C)C(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC1C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylate?
The InChIKey is GSPGBEQHSJCVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F24O4/c1-13(2)7(4-9(48)50-5-14(28,29)18(36,37)22(44,45)20(40,41)16(32,33)11(24)25)3-8(13)10(49)51-6-15(30,31)19(38,39)23(46,47)21(42,43)17(34,35)12(26)27/h7-8,11-12H,3-6H2,1-2H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylate?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylate has a molecular weight of 814.34 g/mol, XLogP of 9.01, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylate is sourced from PubChem (CID 101326063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).