3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic acid

C13H13F9O4 — CID 2775842

IUPAC3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic acid
SMILESCC1CC(C(=O)O)(C(=O)O)CC1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H13F9O4/c1-5-2-9(7(23)24,8(25)26)3-6(5)4-10(14,15)11(16,17)12(18,19)13(20,21)22/h5-6H,2-4H2,1H3,(H,23,24)(H,25,26)
InChIKeyZRDCDISSPANBPT-UHFFFAOYSA-N
MW404.23 g/mol
LogP4.05
Rot. Bonds6

About 3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic acid

3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic acid (PubChem CID 2775842) has the molecular formula C13H13F9O4 and a molecular weight of 404.23 g/mol. Its IUPAC name is 3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic acid
PubChem CID2775842
Molecular FormulaC13H13F9O4
Molecular Weight404.23 g/mol
Exact Mass404.07
IUPAC Name3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic acid
SMILESCC1CC(C(=O)O)(C(=O)O)CC1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H13F9O4/c1-5-2-9(7(23)24,8(25)26)3-6(5)4-10(14,15)11(16,17)12(18,19)13(20,21)22/h5-6H,2-4H2,1H3,(H,23,24)(H,25,26)
InChIKeyZRDCDISSPANBPT-UHFFFAOYSA-N
XLogP4.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.23
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic acid?
The IUPAC name of 3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic acid (CID 2775842) is 3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic acid.
What is the SMILES notation for 3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic acid?
The canonical SMILES for 3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic acid is CC1CC(C(=O)O)(C(=O)O)CC1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic acid?
The InChIKey is ZRDCDISSPANBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F9O4/c1-5-2-9(7(23)24,8(25)26)3-6(5)4-10(14,15)11(16,17)12(18,19)13(20,21)22/h5-6H,2-4H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic acid?
3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic acid has a molecular weight of 404.23 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic acid is sourced from PubChem (CID 2775842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).