3-(3,5-dimethylbenzoyl)oxan-4-one

C14H16O3 — CID 169498710

IUPAC3-(3,5-dimethylbenzoyl)oxan-4-one
SMILESCc1cc(C)cc(C(=O)C2COCCC2=O)c1
InChIInChI=1S/C14H16O3/c1-9-5-10(2)7-11(6-9)14(16)12-8-17-4-3-13(12)15/h5-7,12H,3-4,8H2,1-2H3
InChIKeyJSDNRPZYOKWQPW-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.09
Rot. Bonds2

About 3-(3,5-dimethylbenzoyl)oxan-4-one

3-(3,5-dimethylbenzoyl)oxan-4-one (PubChem CID 169498710) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(3,5-dimethylbenzoyl)oxan-4-one.

Molecular Properties

Compound Name3-(3,5-dimethylbenzoyl)oxan-4-one
PubChem CID169498710
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name3-(3,5-dimethylbenzoyl)oxan-4-one
SMILESCc1cc(C)cc(C(=O)C2COCCC2=O)c1
InChIInChI=1S/C14H16O3/c1-9-5-10(2)7-11(6-9)14(16)12-8-17-4-3-13(12)15/h5-7,12H,3-4,8H2,1-2H3
InChIKeyJSDNRPZYOKWQPW-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.09
H-Bond Donors ≤ 50
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-(3,5-dimethylbenzoyl)oxan-4-one?
The IUPAC name of 3-(3,5-dimethylbenzoyl)oxan-4-one (CID 169498710) is 3-(3,5-dimethylbenzoyl)oxan-4-one.
What is the SMILES notation for 3-(3,5-dimethylbenzoyl)oxan-4-one?
The canonical SMILES for 3-(3,5-dimethylbenzoyl)oxan-4-one is Cc1cc(C)cc(C(=O)C2COCCC2=O)c1.
What is the InChIKey of 3-(3,5-dimethylbenzoyl)oxan-4-one?
The InChIKey is JSDNRPZYOKWQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-9-5-10(2)7-11(6-9)14(16)12-8-17-4-3-13(12)15/h5-7,12H,3-4,8H2,1-2H3.
What are the key properties of 3-(3,5-dimethylbenzoyl)oxan-4-one?
3-(3,5-dimethylbenzoyl)oxan-4-one has a molecular weight of 232.28 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylbenzoyl)oxan-4-one is sourced from PubChem (CID 169498710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).