3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoic acid

C11H6F10O4 — CID 87918193

IUPAC3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C11H6F10O4/c1-3(2-4(22)23)5(24)25-6-7(12,13)9(16,17)11(20,21)10(18,19)8(6,14)15/h6H,1-2H2,(H,22,23)
InChIKeyKKFMXSIKKKTPMG-UHFFFAOYSA-N
MW392.15 g/mol
LogP3.12
Rot. Bonds4

About 3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoic acid

3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoic acid (PubChem CID 87918193) has the molecular formula C11H6F10O4 and a molecular weight of 392.15 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoic acid.

Molecular Properties

Compound Name3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoic acid
PubChem CID87918193
Molecular FormulaC11H6F10O4
Molecular Weight392.15 g/mol
Exact Mass392.01
IUPAC Name3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C11H6F10O4/c1-3(2-4(22)23)5(24)25-6-7(12,13)9(16,17)11(20,21)10(18,19)8(6,14)15/h6H,1-2H2,(H,22,23)
InChIKeyKKFMXSIKKKTPMG-UHFFFAOYSA-N
XLogP3.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.15
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoic acid?
The IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoic acid (CID 87918193) is 3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoic acid.
What is the SMILES notation for 3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoic acid?
The canonical SMILES for 3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoic acid is C=C(CC(=O)O)C(=O)OC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoic acid?
The InChIKey is KKFMXSIKKKTPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F10O4/c1-3(2-4(22)23)5(24)25-6-7(12,13)9(16,17)11(20,21)10(18,19)8(6,14)15/h6H,1-2H2,(H,22,23).
What are the key properties of 3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoic acid?
3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoic acid has a molecular weight of 392.15 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoic acid is sourced from PubChem (CID 87918193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).