6-tert-butylchromene-2,4-dione

C13H14O3 — CID 71723750

IUPAC6-tert-butylchromene-2,4-dione
SMILESCC(C)(C)c1ccc2c(c1)C(=O)CC(=O)O2
InChIInChI=1S/C13H14O3/c1-13(2,3)8-4-5-11-9(6-8)10(14)7-12(15)16-11/h4-6H,7H2,1-3H3
InChIKeyAPAVDPWTACRYEH-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.48
Rot. Bonds

About 6-tert-butylchromene-2,4-dione

6-tert-butylchromene-2,4-dione (PubChem CID 71723750) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 6-tert-butylchromene-2,4-dione.

Molecular Properties

Compound Name6-tert-butylchromene-2,4-dione
PubChem CID71723750
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name6-tert-butylchromene-2,4-dione
SMILESCC(C)(C)c1ccc2c(c1)C(=O)CC(=O)O2
InChIInChI=1S/C13H14O3/c1-13(2,3)8-4-5-11-9(6-8)10(14)7-12(15)16-11/h4-6H,7H2,1-3H3
InChIKeyAPAVDPWTACRYEH-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-tert-butylchromene-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-tert-butylchromene-2,4-dione?
The IUPAC name of 6-tert-butylchromene-2,4-dione (CID 71723750) is 6-tert-butylchromene-2,4-dione.
What is the SMILES notation for 6-tert-butylchromene-2,4-dione?
The canonical SMILES for 6-tert-butylchromene-2,4-dione is CC(C)(C)c1ccc2c(c1)C(=O)CC(=O)O2.
What is the InChIKey of 6-tert-butylchromene-2,4-dione?
The InChIKey is APAVDPWTACRYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-13(2,3)8-4-5-11-9(6-8)10(14)7-12(15)16-11/h4-6H,7H2,1-3H3.
What are the key properties of 6-tert-butylchromene-2,4-dione?
6-tert-butylchromene-2,4-dione has a molecular weight of 218.25 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylchromene-2,4-dione is sourced from PubChem (CID 71723750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).