3-[(2,6-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid

C13H12Cl2O4 — CID 106469877

IUPAC3-[(2,6-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2c(Cl)cccc2Cl)COCCC1=O
InChIInChI=1S/C13H12Cl2O4/c14-9-2-1-3-10(15)8(9)6-13(12(17)18)7-19-5-4-11(13)16/h1-3H,4-7H2,(H,17,18)
InChIKeyCSOWHQAUTPFXFS-UHFFFAOYSA-N
MW303.14 g/mol
LogP2.60
Rot. Bonds3

About 3-[(2,6-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid

3-[(2,6-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid (PubChem CID 106469877) has the molecular formula C13H12Cl2O4 and a molecular weight of 303.14 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid
PubChem CID106469877
Molecular FormulaC13H12Cl2O4
Molecular Weight303.14 g/mol
Exact Mass302.01
IUPAC Name3-[(2,6-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2c(Cl)cccc2Cl)COCCC1=O
InChIInChI=1S/C13H12Cl2O4/c14-9-2-1-3-10(15)8(9)6-13(12(17)18)7-19-5-4-11(13)16/h1-3H,4-7H2,(H,17,18)
InChIKeyCSOWHQAUTPFXFS-UHFFFAOYSA-N
XLogP2.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[(2,6-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid (CID 106469877) is 3-[(2,6-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid is O=C(O)C1(Cc2c(Cl)cccc2Cl)COCCC1=O.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid?
The InChIKey is CSOWHQAUTPFXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2O4/c14-9-2-1-3-10(15)8(9)6-13(12(17)18)7-19-5-4-11(13)16/h1-3H,4-7H2,(H,17,18).
What are the key properties of 3-[(2,6-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid?
3-[(2,6-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid has a molecular weight of 303.14 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106469877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).