2-propan-2-yl-3,4-dihydro-2H-chromene-5,8-dione

C12H14O3 — CID 59142068

IUPAC2-propan-2-yl-3,4-dihydro-2H-chromene-5,8-dione
SMILESCC(C)C1CCC2=C(O1)C(=O)C=CC2=O
InChIInChI=1S/C12H14O3/c1-7(2)11-6-3-8-9(13)4-5-10(14)12(8)15-11/h4-5,7,11H,3,6H2,1-2H3
InChIKeyZQWATJQALCCVLI-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.78
Rot. Bonds1

About 2-propan-2-yl-3,4-dihydro-2H-chromene-5,8-dione

2-propan-2-yl-3,4-dihydro-2H-chromene-5,8-dione (PubChem CID 59142068) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-propan-2-yl-3,4-dihydro-2H-chromene-5,8-dione.

Molecular Properties

Compound Name2-propan-2-yl-3,4-dihydro-2H-chromene-5,8-dione
PubChem CID59142068
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2-propan-2-yl-3,4-dihydro-2H-chromene-5,8-dione
SMILESCC(C)C1CCC2=C(O1)C(=O)C=CC2=O
InChIInChI=1S/C12H14O3/c1-7(2)11-6-3-8-9(13)4-5-10(14)12(8)15-11/h4-5,7,11H,3,6H2,1-2H3
InChIKeyZQWATJQALCCVLI-UHFFFAOYSA-N
XLogP1.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-3,4-dihydro-2H-chromene-5,8-dione?
The IUPAC name of 2-propan-2-yl-3,4-dihydro-2H-chromene-5,8-dione (CID 59142068) is 2-propan-2-yl-3,4-dihydro-2H-chromene-5,8-dione.
What is the SMILES notation for 2-propan-2-yl-3,4-dihydro-2H-chromene-5,8-dione?
The canonical SMILES for 2-propan-2-yl-3,4-dihydro-2H-chromene-5,8-dione is CC(C)C1CCC2=C(O1)C(=O)C=CC2=O.
What is the InChIKey of 2-propan-2-yl-3,4-dihydro-2H-chromene-5,8-dione?
The InChIKey is ZQWATJQALCCVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-7(2)11-6-3-8-9(13)4-5-10(14)12(8)15-11/h4-5,7,11H,3,6H2,1-2H3.
What are the key properties of 2-propan-2-yl-3,4-dihydro-2H-chromene-5,8-dione?
2-propan-2-yl-3,4-dihydro-2H-chromene-5,8-dione has a molecular weight of 206.24 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3,4-dihydro-2H-chromene-5,8-dione is sourced from PubChem (CID 59142068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).