4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylic acid

C15H17F9O2 — CID 20632159

IUPAC4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C15H17F9O2/c16-12(17,13(18,19)14(20,21)15(22,23)24)8-2-1-3-9-4-6-10(7-5-9)11(25)26/h4,10H,1-3,5-8H2,(H,25,26)
InChIKeyGVDGASZGQMQJSF-UHFFFAOYSA-N
MW400.28 g/mol
LogP5.83
Rot. Bonds8

About 4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylic acid

4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 20632159) has the molecular formula C15H17F9O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is 4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID20632159
Molecular FormulaC15H17F9O2
Molecular Weight400.28 g/mol
Exact Mass400.11
IUPAC Name4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C15H17F9O2/c16-12(17,13(18,19)14(20,21)15(22,23)24)8-2-1-3-9-4-6-10(7-5-9)11(25)26/h4,10H,1-3,5-8H2,(H,25,26)
InChIKeyGVDGASZGQMQJSF-UHFFFAOYSA-N
XLogP5.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.28
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylic acid (CID 20632159) is 4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=C(CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GVDGASZGQMQJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F9O2/c16-12(17,13(18,19)14(20,21)15(22,23)24)8-2-1-3-9-4-6-10(7-5-9)11(25)26/h4,10H,1-3,5-8H2,(H,25,26).
What are the key properties of 4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylic acid?
4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 400.28 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 20632159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).