2-methyl-3-(1,2,2,3,3-pentafluorocyclohexyl)prop-2-enoic acid

C10H11F5O2 — CID 54400229

IUPAC2-methyl-3-(1,2,2,3,3-pentafluorocyclohexyl)prop-2-enoic acid
SMILESCC(=CC1(F)CCCC(F)(F)C1(F)F)C(=O)O
InChIInChI=1S/C10H11F5O2/c1-6(7(16)17)5-8(11)3-2-4-9(12,13)10(8,14)15/h5H,2-4H2,1H3,(H,16,17)
InChIKeyVMXCANCOCUNZAU-UHFFFAOYSA-N
MW258.19 g/mol
LogP3.18
Rot. Bonds2

About 2-methyl-3-(1,2,2,3,3-pentafluorocyclohexyl)prop-2-enoic acid

2-methyl-3-(1,2,2,3,3-pentafluorocyclohexyl)prop-2-enoic acid (PubChem CID 54400229) has the molecular formula C10H11F5O2 and a molecular weight of 258.19 g/mol. Its IUPAC name is 2-methyl-3-(1,2,2,3,3-pentafluorocyclohexyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-(1,2,2,3,3-pentafluorocyclohexyl)prop-2-enoic acid
PubChem CID54400229
Molecular FormulaC10H11F5O2
Molecular Weight258.19 g/mol
Exact Mass258.07
IUPAC Name2-methyl-3-(1,2,2,3,3-pentafluorocyclohexyl)prop-2-enoic acid
SMILESCC(=CC1(F)CCCC(F)(F)C1(F)F)C(=O)O
InChIInChI=1S/C10H11F5O2/c1-6(7(16)17)5-8(11)3-2-4-9(12,13)10(8,14)15/h5H,2-4H2,1H3,(H,16,17)
InChIKeyVMXCANCOCUNZAU-UHFFFAOYSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-methyl-3-(1,2,2,3,3-pentafluorocyclohexyl)prop-2-enoic acid?
The IUPAC name of 2-methyl-3-(1,2,2,3,3-pentafluorocyclohexyl)prop-2-enoic acid (CID 54400229) is 2-methyl-3-(1,2,2,3,3-pentafluorocyclohexyl)prop-2-enoic acid.
What is the SMILES notation for 2-methyl-3-(1,2,2,3,3-pentafluorocyclohexyl)prop-2-enoic acid?
The canonical SMILES for 2-methyl-3-(1,2,2,3,3-pentafluorocyclohexyl)prop-2-enoic acid is CC(=CC1(F)CCCC(F)(F)C1(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-(1,2,2,3,3-pentafluorocyclohexyl)prop-2-enoic acid?
The InChIKey is VMXCANCOCUNZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F5O2/c1-6(7(16)17)5-8(11)3-2-4-9(12,13)10(8,14)15/h5H,2-4H2,1H3,(H,16,17).
What are the key properties of 2-methyl-3-(1,2,2,3,3-pentafluorocyclohexyl)prop-2-enoic acid?
2-methyl-3-(1,2,2,3,3-pentafluorocyclohexyl)prop-2-enoic acid has a molecular weight of 258.19 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1,2,2,3,3-pentafluorocyclohexyl)prop-2-enoic acid is sourced from PubChem (CID 54400229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).