3-(1,2,2,3,3,4,4,5,5-nonafluorocyclohexyl)prop-2-enoic acid

C9H5F9O2 — CID 54022399

IUPAC3-(1,2,2,3,3,4,4,5,5-nonafluorocyclohexyl)prop-2-enoic acid
SMILESO=C(O)C=CC1(F)CC(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C9H5F9O2/c10-5(2-1-4(19)20)3-6(11,12)8(15,16)9(17,18)7(5,13)14/h1-2H,3H2,(H,19,20)
InChIKeyKZVTUXGDVHHSBO-UHFFFAOYSA-N
MW316.12 g/mol
LogP3.28
Rot. Bonds2

About 3-(1,2,2,3,3,4,4,5,5-nonafluorocyclohexyl)prop-2-enoic acid

3-(1,2,2,3,3,4,4,5,5-nonafluorocyclohexyl)prop-2-enoic acid (PubChem CID 54022399) has the molecular formula C9H5F9O2 and a molecular weight of 316.12 g/mol. Its IUPAC name is 3-(1,2,2,3,3,4,4,5,5-nonafluorocyclohexyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1,2,2,3,3,4,4,5,5-nonafluorocyclohexyl)prop-2-enoic acid
PubChem CID54022399
Molecular FormulaC9H5F9O2
Molecular Weight316.12 g/mol
Exact Mass316.01
IUPAC Name3-(1,2,2,3,3,4,4,5,5-nonafluorocyclohexyl)prop-2-enoic acid
SMILESO=C(O)C=CC1(F)CC(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C9H5F9O2/c10-5(2-1-4(19)20)3-6(11,12)8(15,16)9(17,18)7(5,13)14/h1-2H,3H2,(H,19,20)
InChIKeyKZVTUXGDVHHSBO-UHFFFAOYSA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.12
LogP ≤ 53.28
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 3-(1,2,2,3,3,4,4,5,5-nonafluorocyclohexyl)prop-2-enoic acid?
The IUPAC name of 3-(1,2,2,3,3,4,4,5,5-nonafluorocyclohexyl)prop-2-enoic acid (CID 54022399) is 3-(1,2,2,3,3,4,4,5,5-nonafluorocyclohexyl)prop-2-enoic acid.
What is the SMILES notation for 3-(1,2,2,3,3,4,4,5,5-nonafluorocyclohexyl)prop-2-enoic acid?
The canonical SMILES for 3-(1,2,2,3,3,4,4,5,5-nonafluorocyclohexyl)prop-2-enoic acid is O=C(O)C=CC1(F)CC(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-(1,2,2,3,3,4,4,5,5-nonafluorocyclohexyl)prop-2-enoic acid?
The InChIKey is KZVTUXGDVHHSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F9O2/c10-5(2-1-4(19)20)3-6(11,12)8(15,16)9(17,18)7(5,13)14/h1-2H,3H2,(H,19,20).
What are the key properties of 3-(1,2,2,3,3,4,4,5,5-nonafluorocyclohexyl)prop-2-enoic acid?
3-(1,2,2,3,3,4,4,5,5-nonafluorocyclohexyl)prop-2-enoic acid has a molecular weight of 316.12 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,2,3,3,4,4,5,5-nonafluorocyclohexyl)prop-2-enoic acid is sourced from PubChem (CID 54022399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).