2-benzyl-2-[(4-fluoro-5-methyloxolan-2-yl)methoxy]propanedioic acid

C16H19FO6 — CID 142302768

IUPAC2-benzyl-2-[(4-fluoro-5-methyloxolan-2-yl)methoxy]propanedioic acid
SMILESCC1OC(COC(Cc2ccccc2)(C(=O)O)C(=O)O)CC1F
InChIInChI=1S/C16H19FO6/c1-10-13(17)7-12(23-10)9-22-16(14(18)19,15(20)21)8-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyVXXAWHKITAZORK-UHFFFAOYSA-N
MW326.32 g/mol
LogP1.67
Rot. Bonds7

About 2-benzyl-2-[(4-fluoro-5-methyloxolan-2-yl)methoxy]propanedioic acid

2-benzyl-2-[(4-fluoro-5-methyloxolan-2-yl)methoxy]propanedioic acid (PubChem CID 142302768) has the molecular formula C16H19FO6 and a molecular weight of 326.32 g/mol. Its IUPAC name is 2-benzyl-2-[(4-fluoro-5-methyloxolan-2-yl)methoxy]propanedioic acid.

Molecular Properties

Compound Name2-benzyl-2-[(4-fluoro-5-methyloxolan-2-yl)methoxy]propanedioic acid
PubChem CID142302768
Molecular FormulaC16H19FO6
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name2-benzyl-2-[(4-fluoro-5-methyloxolan-2-yl)methoxy]propanedioic acid
SMILESCC1OC(COC(Cc2ccccc2)(C(=O)O)C(=O)O)CC1F
InChIInChI=1S/C16H19FO6/c1-10-13(17)7-12(23-10)9-22-16(14(18)19,15(20)21)8-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyVXXAWHKITAZORK-UHFFFAOYSA-N
XLogP1.67
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-[(4-fluoro-5-methyloxolan-2-yl)methoxy]propanedioic acid?
The IUPAC name of 2-benzyl-2-[(4-fluoro-5-methyloxolan-2-yl)methoxy]propanedioic acid (CID 142302768) is 2-benzyl-2-[(4-fluoro-5-methyloxolan-2-yl)methoxy]propanedioic acid.
What is the SMILES notation for 2-benzyl-2-[(4-fluoro-5-methyloxolan-2-yl)methoxy]propanedioic acid?
The canonical SMILES for 2-benzyl-2-[(4-fluoro-5-methyloxolan-2-yl)methoxy]propanedioic acid is CC1OC(COC(Cc2ccccc2)(C(=O)O)C(=O)O)CC1F.
What is the InChIKey of 2-benzyl-2-[(4-fluoro-5-methyloxolan-2-yl)methoxy]propanedioic acid?
The InChIKey is VXXAWHKITAZORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO6/c1-10-13(17)7-12(23-10)9-22-16(14(18)19,15(20)21)8-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-benzyl-2-[(4-fluoro-5-methyloxolan-2-yl)methoxy]propanedioic acid?
2-benzyl-2-[(4-fluoro-5-methyloxolan-2-yl)methoxy]propanedioic acid has a molecular weight of 326.32 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-[(4-fluoro-5-methyloxolan-2-yl)methoxy]propanedioic acid is sourced from PubChem (CID 142302768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).