trans-(1S,3R)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid

C14H15F7O5 — CID 170924192

IUPACtrans-(1S,3R)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid
SMILESCC1(C)[C@](C(=O)O)(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C14H15F7O5/c1-9(2)10(3,7(23)24)4-5-11(9,8(25)26)6(22)12(15,16)13(17,18)14(19,20)21/h4-5H2,1-3H3,(H,23,24)(H,25,26)/t10-,11-/m0/s1
InChIKeyHRXSXNPGBHFQLM-QWRGUYRKSA-N
MW396.26 g/mol
LogP3.37
Rot. Bonds5

About trans-(1S,3R)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid

trans-(1S,3R)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid (PubChem CID 170924192) has the molecular formula C14H15F7O5 and a molecular weight of 396.26 g/mol. Its IUPAC name is trans-(1S,3R)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid
PubChem CID170924192
Molecular FormulaC14H15F7O5
Molecular Weight396.26 g/mol
Exact Mass396.08
IUPAC Nametrans-(1S,3R)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid
SMILESCC1(C)[C@](C(=O)O)(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C14H15F7O5/c1-9(2)10(3,7(23)24)4-5-11(9,8(25)26)6(22)12(15,16)13(17,18)14(19,20)21/h4-5H2,1-3H3,(H,23,24)(H,25,26)/t10-,11-/m0/s1
InChIKeyHRXSXNPGBHFQLM-QWRGUYRKSA-N
XLogP3.37
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 trans-(1S,3R)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid?
The IUPAC name of trans-(1S,3R)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid (CID 170924192) is trans-(1S,3R)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid.
What is the SMILES notation for trans-(1S,3R)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid?
The canonical SMILES for trans-(1S,3R)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid is CC1(C)[C@](C(=O)O)(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC[C@@]1(C)C(=O)O.
What is the InChIKey of trans-(1S,3R)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid?
The InChIKey is HRXSXNPGBHFQLM-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H15F7O5/c1-9(2)10(3,7(23)24)4-5-11(9,8(25)26)6(22)12(15,16)13(17,18)14(19,20)21/h4-5H2,1-3H3,(H,23,24)(H,25,26)/t10-,11-/m0/s1.
What are the key properties of trans-(1S,3R)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid?
trans-(1S,3R)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid has a molecular weight of 396.26 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid is sourced from PubChem (CID 170924192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).