2-oxo-4-(phenylmethoxymethyl)pentanedioic acid

C13H14O6 — CID 44568197

IUPAC2-oxo-4-(phenylmethoxymethyl)pentanedioic acid
SMILESO=C(O)C(=O)CC(COCc1ccccc1)C(=O)O
InChIInChI=1S/C13H14O6/c14-11(13(17)18)6-10(12(15)16)8-19-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)(H,17,18)
InChIKeyMNJISKXKBQFTGJ-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.95
Rot. Bonds8

About 2-oxo-4-(phenylmethoxymethyl)pentanedioic acid

2-oxo-4-(phenylmethoxymethyl)pentanedioic acid (PubChem CID 44568197) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-oxo-4-(phenylmethoxymethyl)pentanedioic acid.

Molecular Properties

Compound Name2-oxo-4-(phenylmethoxymethyl)pentanedioic acid
PubChem CID44568197
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name2-oxo-4-(phenylmethoxymethyl)pentanedioic acid
SMILESO=C(O)C(=O)CC(COCc1ccccc1)C(=O)O
InChIInChI=1S/C13H14O6/c14-11(13(17)18)6-10(12(15)16)8-19-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)(H,17,18)
InChIKeyMNJISKXKBQFTGJ-UHFFFAOYSA-N
XLogP0.95
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-(phenylmethoxymethyl)pentanedioic acid?
The IUPAC name of 2-oxo-4-(phenylmethoxymethyl)pentanedioic acid (CID 44568197) is 2-oxo-4-(phenylmethoxymethyl)pentanedioic acid.
What is the SMILES notation for 2-oxo-4-(phenylmethoxymethyl)pentanedioic acid?
The canonical SMILES for 2-oxo-4-(phenylmethoxymethyl)pentanedioic acid is O=C(O)C(=O)CC(COCc1ccccc1)C(=O)O.
What is the InChIKey of 2-oxo-4-(phenylmethoxymethyl)pentanedioic acid?
The InChIKey is MNJISKXKBQFTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c14-11(13(17)18)6-10(12(15)16)8-19-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)(H,17,18).
What are the key properties of 2-oxo-4-(phenylmethoxymethyl)pentanedioic acid?
2-oxo-4-(phenylmethoxymethyl)pentanedioic acid has a molecular weight of 266.25 g/mol, XLogP of 0.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-(phenylmethoxymethyl)pentanedioic acid is sourced from PubChem (CID 44568197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).