3-hydroxy-3-(trifluoromethyl)pentanedioic acid

C6H7F3O5 — CID 15495948

IUPAC3-hydroxy-3-(trifluoromethyl)pentanedioic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(F)(F)F
InChIInChI=1S/C6H7F3O5/c7-6(8,9)5(14,1-3(10)11)2-4(12)13/h14H,1-2H2,(H,10,11)(H,12,13)
InChIKeyVSHSKEOCTHHYEL-UHFFFAOYSA-N
MW216.11 g/mol
LogP0.23
Rot. Bonds4

About 3-hydroxy-3-(trifluoromethyl)pentanedioic acid

3-hydroxy-3-(trifluoromethyl)pentanedioic acid (PubChem CID 15495948) has the molecular formula C6H7F3O5 and a molecular weight of 216.11 g/mol. Its IUPAC name is 3-hydroxy-3-(trifluoromethyl)pentanedioic acid.

Molecular Properties

Compound Name3-hydroxy-3-(trifluoromethyl)pentanedioic acid
PubChem CID15495948
Molecular FormulaC6H7F3O5
Molecular Weight216.11 g/mol
Exact Mass216.02
IUPAC Name3-hydroxy-3-(trifluoromethyl)pentanedioic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(F)(F)F
InChIInChI=1S/C6H7F3O5/c7-6(8,9)5(14,1-3(10)11)2-4(12)13/h14H,1-2H2,(H,10,11)(H,12,13)
InChIKeyVSHSKEOCTHHYEL-UHFFFAOYSA-N
XLogP0.23
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.11
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(trifluoromethyl)pentanedioic acid?
The IUPAC name of 3-hydroxy-3-(trifluoromethyl)pentanedioic acid (CID 15495948) is 3-hydroxy-3-(trifluoromethyl)pentanedioic acid.
What is the SMILES notation for 3-hydroxy-3-(trifluoromethyl)pentanedioic acid?
The canonical SMILES for 3-hydroxy-3-(trifluoromethyl)pentanedioic acid is O=C(O)CC(O)(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-hydroxy-3-(trifluoromethyl)pentanedioic acid?
The InChIKey is VSHSKEOCTHHYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O5/c7-6(8,9)5(14,1-3(10)11)2-4(12)13/h14H,1-2H2,(H,10,11)(H,12,13).
What are the key properties of 3-hydroxy-3-(trifluoromethyl)pentanedioic acid?
3-hydroxy-3-(trifluoromethyl)pentanedioic acid has a molecular weight of 216.11 g/mol, XLogP of 0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(trifluoromethyl)pentanedioic acid is sourced from PubChem (CID 15495948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).