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

C15H18O4 — CID 106470131

IUPAC3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylic acid
SMILESCc1cccc(C)c1CC1(C(=O)O)COCCC1=O
InChIInChI=1S/C15H18O4/c1-10-4-3-5-11(2)12(10)8-15(14(17)18)9-19-7-6-13(15)16/h3-5H,6-9H2,1-2H3,(H,17,18)
InChIKeySEOUWNHQOZMCBE-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.91
Rot. Bonds3

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

3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylic acid (PubChem CID 106470131) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylic acid
PubChem CID106470131
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylic acid
SMILESCc1cccc(C)c1CC1(C(=O)O)COCCC1=O
InChIInChI=1S/C15H18O4/c1-10-4-3-5-11(2)12(10)8-15(14(17)18)9-19-7-6-13(15)16/h3-5H,6-9H2,1-2H3,(H,17,18)
InChIKeySEOUWNHQOZMCBE-UHFFFAOYSA-N
XLogP1.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.91
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-dimethylphenyl)methyl]-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylic acid (CID 106470131) is 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylic acid is Cc1cccc(C)c1CC1(C(=O)O)COCCC1=O.
What is the InChIKey of 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylic acid?
The InChIKey is SEOUWNHQOZMCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-10-4-3-5-11(2)12(10)8-15(14(17)18)9-19-7-6-13(15)16/h3-5H,6-9H2,1-2H3,(H,17,18).
What are the key properties of 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylic acid?
3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylic acid has a molecular weight of 262.30 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106470131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).