(4Z)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(hydroxymethylidene)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid

C14H15F7O5 — CID 19830314

IUPAC(4Z)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(hydroxymethylidene)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C/C(=C/O)C(C(=O)O)(C(F)(F)C(F)(F)C(F)(F)F)C1(C)C
InChIInChI=1S/C14H15F7O5/c1-9(2)10(3,7(23)24)4-6(5-22)11(9,8(25)26)12(15,16)13(17,18)14(19,20)21/h5,22H,4H2,1-3H3,(H,23,24)(H,25,26)/b6-5-
InChIKeyJHYUYBWCWOQVAQ-WAYWQWQTSA-N
MW396.26 g/mol
LogP3.85
Rot. Bonds4

About (4Z)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(hydroxymethylidene)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid

(4Z)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(hydroxymethylidene)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid (PubChem CID 19830314) has the molecular formula C14H15F7O5 and a molecular weight of 396.26 g/mol. Its IUPAC name is (4Z)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(hydroxymethylidene)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(4Z)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(hydroxymethylidene)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid
PubChem CID19830314
Molecular FormulaC14H15F7O5
Molecular Weight396.26 g/mol
Exact Mass396.08
IUPAC Name(4Z)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(hydroxymethylidene)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C/C(=C/O)C(C(=O)O)(C(F)(F)C(F)(F)C(F)(F)F)C1(C)C
InChIInChI=1S/C14H15F7O5/c1-9(2)10(3,7(23)24)4-6(5-22)11(9,8(25)26)12(15,16)13(17,18)14(19,20)21/h5,22H,4H2,1-3H3,(H,23,24)(H,25,26)/b6-5-
InChIKeyJHYUYBWCWOQVAQ-WAYWQWQTSA-N
XLogP3.85
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(hydroxymethylidene)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid?
The IUPAC name of (4Z)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(hydroxymethylidene)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid (CID 19830314) is (4Z)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(hydroxymethylidene)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid.
What is the SMILES notation for (4Z)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(hydroxymethylidene)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid?
The canonical SMILES for (4Z)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(hydroxymethylidene)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid is CC1(C(=O)O)C/C(=C/O)C(C(=O)O)(C(F)(F)C(F)(F)C(F)(F)F)C1(C)C.
What is the InChIKey of (4Z)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(hydroxymethylidene)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid?
The InChIKey is JHYUYBWCWOQVAQ-WAYWQWQTSA-N. The full InChI is InChI=1S/C14H15F7O5/c1-9(2)10(3,7(23)24)4-6(5-22)11(9,8(25)26)12(15,16)13(17,18)14(19,20)21/h5,22H,4H2,1-3H3,(H,23,24)(H,25,26)/b6-5-.
What are the key properties of (4Z)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(hydroxymethylidene)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid?
(4Z)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(hydroxymethylidene)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid has a molecular weight of 396.26 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(hydroxymethylidene)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid is sourced from PubChem (CID 19830314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).