1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)pentane-2,4-dione

C11H14O5 — CID 45103272

IUPAC1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)pentane-2,4-dione
SMILESCC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C11H14O5/c1-7(12)4-8(13)5-9-6-10(14)16-11(2,3)15-9/h6H,4-5H2,1-3H3
InChIKeyORAAYGMZMCIPTB-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.12
Rot. Bonds4

About 1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)pentane-2,4-dione

1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)pentane-2,4-dione (PubChem CID 45103272) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)pentane-2,4-dione.

Molecular Properties

Compound Name1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)pentane-2,4-dione
PubChem CID45103272
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)pentane-2,4-dione
SMILESCC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C11H14O5/c1-7(12)4-8(13)5-9-6-10(14)16-11(2,3)15-9/h6H,4-5H2,1-3H3
InChIKeyORAAYGMZMCIPTB-UHFFFAOYSA-N
XLogP1.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-6-(2-oxopropyl)-2,4-dihydro-1,3-dioxin-4-one
CID 14638420
2,2-Dimethyl-6-(2-oxooctyl)-1,3-dioxin-4-one
CID 11482213
2,2-Dimethyl-6-(2-oxododec-11-enyl)-1,3-dioxin-4-one
CID 11483654
Tert-butyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
CID 12038446
Prop-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
CID 44518232
2,2-Dimethyl-6-(4-methyl-2-oxopentyl)-1,3-dioxin-4-one
CID 71533903
2,2,6-Trimethyl-5-propionyl-[1,3]dioxin-4-one
CID 10726613
2,2-Dimethyl-6-(4-oxopentyl)-1,3-dioxin-4-one
CID 14559528
2,2-Dimethyl-6-(3-oxobutyl)-4H-1,3-dioxin-4-one
CID 14638423
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
CID 56958792
6-(2-Cyclopropyl-2-oxoethyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 59756036
2,2-Dimethyl-6-(2-oxotridecyl)-1,3-dioxin-4-one
CID 60140077

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)pentane-2,4-dione?
The IUPAC name of 1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)pentane-2,4-dione (CID 45103272) is 1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)pentane-2,4-dione.
What is the SMILES notation for 1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)pentane-2,4-dione?
The canonical SMILES for 1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)pentane-2,4-dione is CC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)pentane-2,4-dione?
The InChIKey is ORAAYGMZMCIPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-7(12)4-8(13)5-9-6-10(14)16-11(2,3)15-9/h6H,4-5H2,1-3H3.
What are the key properties of 1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)pentane-2,4-dione?
1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)pentane-2,4-dione has a molecular weight of 226.23 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)pentane-2,4-dione is sourced from PubChem (CID 45103272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).