1-(2-acetyl-3,6-dimethyl-2,5-dihydropyran-6-yl)propane-1,2-dione

C12H16O4 — CID 19431999

IUPAC1-(2-acetyl-3,6-dimethyl-2,5-dihydropyran-6-yl)propane-1,2-dione
SMILESCC(=O)C(=O)C1(C)CC=C(C)C(C(C)=O)O1
InChIInChI=1S/C12H16O4/c1-7-5-6-12(4,11(15)9(3)14)16-10(7)8(2)13/h5,10H,6H2,1-4H3
InChIKeyDRDXWZNMUIGHID-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.23
Rot. Bonds3

About 1-(2-acetyl-3,6-dimethyl-2,5-dihydropyran-6-yl)propane-1,2-dione

1-(2-acetyl-3,6-dimethyl-2,5-dihydropyran-6-yl)propane-1,2-dione (PubChem CID 19431999) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-(2-acetyl-3,6-dimethyl-2,5-dihydropyran-6-yl)propane-1,2-dione.

Molecular Properties

Compound Name1-(2-acetyl-3,6-dimethyl-2,5-dihydropyran-6-yl)propane-1,2-dione
PubChem CID19431999
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name1-(2-acetyl-3,6-dimethyl-2,5-dihydropyran-6-yl)propane-1,2-dione
SMILESCC(=O)C(=O)C1(C)CC=C(C)C(C(C)=O)O1
InChIInChI=1S/C12H16O4/c1-7-5-6-12(4,11(15)9(3)14)16-10(7)8(2)13/h5,10H,6H2,1-4H3
InChIKeyDRDXWZNMUIGHID-UHFFFAOYSA-N
XLogP1.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-3,6-dimethyl-2,5-dihydropyran-6-yl)propane-1,2-dione?
The IUPAC name of 1-(2-acetyl-3,6-dimethyl-2,5-dihydropyran-6-yl)propane-1,2-dione (CID 19431999) is 1-(2-acetyl-3,6-dimethyl-2,5-dihydropyran-6-yl)propane-1,2-dione.
What is the SMILES notation for 1-(2-acetyl-3,6-dimethyl-2,5-dihydropyran-6-yl)propane-1,2-dione?
The canonical SMILES for 1-(2-acetyl-3,6-dimethyl-2,5-dihydropyran-6-yl)propane-1,2-dione is CC(=O)C(=O)C1(C)CC=C(C)C(C(C)=O)O1.
What is the InChIKey of 1-(2-acetyl-3,6-dimethyl-2,5-dihydropyran-6-yl)propane-1,2-dione?
The InChIKey is DRDXWZNMUIGHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-7-5-6-12(4,11(15)9(3)14)16-10(7)8(2)13/h5,10H,6H2,1-4H3.
What are the key properties of 1-(2-acetyl-3,6-dimethyl-2,5-dihydropyran-6-yl)propane-1,2-dione?
1-(2-acetyl-3,6-dimethyl-2,5-dihydropyran-6-yl)propane-1,2-dione has a molecular weight of 224.26 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-3,6-dimethyl-2,5-dihydropyran-6-yl)propane-1,2-dione is sourced from PubChem (CID 19431999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).