3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoate

C11H5F10O4- — CID 154419700

IUPAC3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoate
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)/p-1
InChIKeyKKFMXSIKKKTPMG-UHFFFAOYSA-M
MW391.14 g/mol
LogP1.78
Rot. Bonds4

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

3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoate (PubChem CID 154419700) has the molecular formula C11H5F10O4- and a molecular weight of 391.14 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoate.

Molecular Properties

Compound Name3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoate
PubChem CID154419700
Molecular FormulaC11H5F10O4-
Molecular Weight391.14 g/mol
Exact Mass391.00
IUPAC Name3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoate
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)/p-1
InChIKeyKKFMXSIKKKTPMG-UHFFFAOYSA-M
XLogP1.78
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.14
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-enoate?
The IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoate (CID 154419700) is 3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoate.
What is the SMILES notation for 3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoate?
The canonical SMILES for 3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoate 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-enoate?
The InChIKey is KKFMXSIKKKTPMG-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoate?
3-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)oxycarbonylbut-3-enoate has a molecular weight of 391.14 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-enoate is sourced from PubChem (CID 154419700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).