methyl 2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate

C10H5F11O2 — CID 22400638

IUPACmethyl 2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate
SMILESC=C(C(=O)OC)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C10H5F11O2/c1-3(4(22)23-2)5(11)6(12,13)8(16,17)10(20,21)9(18,19)7(5,14)15/h1H2,2H3
InChIKeyNNZPCILWXXGHKL-UHFFFAOYSA-N
MW366.13 g/mol
LogP3.61
Rot. Bonds2

About methyl 2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate

methyl 2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate (PubChem CID 22400638) has the molecular formula C10H5F11O2 and a molecular weight of 366.13 g/mol. Its IUPAC name is methyl 2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate
PubChem CID22400638
Molecular FormulaC10H5F11O2
Molecular Weight366.13 g/mol
Exact Mass366.01
IUPAC Namemethyl 2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate
SMILESC=C(C(=O)OC)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C10H5F11O2/c1-3(4(22)23-2)5(11)6(12,13)8(16,17)10(20,21)9(18,19)7(5,14)15/h1H2,2H3
InChIKeyNNZPCILWXXGHKL-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.13
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate?
The IUPAC name of methyl 2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate (CID 22400638) is methyl 2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate.
What is the SMILES notation for methyl 2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate?
The canonical SMILES for methyl 2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate is C=C(C(=O)OC)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of methyl 2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate?
The InChIKey is NNZPCILWXXGHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F11O2/c1-3(4(22)23-2)5(11)6(12,13)8(16,17)10(20,21)9(18,19)7(5,14)15/h1H2,2H3.
What are the key properties of methyl 2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate?
methyl 2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate has a molecular weight of 366.13 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate is sourced from PubChem (CID 22400638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).