2,2-dimethyl-6-(2-oxohex-5-enyl)-1,3-dioxin-4-one

C12H16O4 — CID 176648667

IUPAC2,2-dimethyl-6-(2-oxohex-5-enyl)-1,3-dioxin-4-one
SMILESC=CCCC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C12H16O4/c1-4-5-6-9(13)7-10-8-11(14)16-12(2,3)15-10/h4,8H,1,5-7H2,2-3H3
InChIKeyQQPMOEMLANXNDV-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.11
Rot. Bonds5

About 2,2-dimethyl-6-(2-oxohex-5-enyl)-1,3-dioxin-4-one

2,2-dimethyl-6-(2-oxohex-5-enyl)-1,3-dioxin-4-one (PubChem CID 176648667) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2-oxohex-5-enyl)-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-(2-oxohex-5-enyl)-1,3-dioxin-4-one
PubChem CID176648667
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2,2-dimethyl-6-(2-oxohex-5-enyl)-1,3-dioxin-4-one
SMILESC=CCCC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C12H16O4/c1-4-5-6-9(13)7-10-8-11(14)16-12(2,3)15-10/h4,8H,1,5-7H2,2-3H3
InChIKeyQQPMOEMLANXNDV-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(3-methyl-2-oxobutyl)-1,3-dioxin-4-one
CID 11206618
6-(3,3-Dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 11264626
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
Prop-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
CID 44518232
1-(2,2-Dimethyl-6-oxo-1,3-dioxin-4-yl)pentane-2,4-dione
CID 45103272
2,2-Dimethyl-6-(4-methyl-2-oxopentyl)-1,3-dioxin-4-one
CID 71533903
6-(2-Oxopentyl)pyran-2-one
CID 274886
2,2-Dimethyl-6-pentyl-1,3-dioxin-4-one
CID 14546590
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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(2-oxohex-5-enyl)-1,3-dioxin-4-one?
The IUPAC name of 2,2-dimethyl-6-(2-oxohex-5-enyl)-1,3-dioxin-4-one (CID 176648667) is 2,2-dimethyl-6-(2-oxohex-5-enyl)-1,3-dioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-6-(2-oxohex-5-enyl)-1,3-dioxin-4-one?
The canonical SMILES for 2,2-dimethyl-6-(2-oxohex-5-enyl)-1,3-dioxin-4-one is C=CCCC(=O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-6-(2-oxohex-5-enyl)-1,3-dioxin-4-one?
The InChIKey is QQPMOEMLANXNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-5-6-9(13)7-10-8-11(14)16-12(2,3)15-10/h4,8H,1,5-7H2,2-3H3.
What are the key properties of 2,2-dimethyl-6-(2-oxohex-5-enyl)-1,3-dioxin-4-one?
2,2-dimethyl-6-(2-oxohex-5-enyl)-1,3-dioxin-4-one has a molecular weight of 224.26 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(2-oxohex-5-enyl)-1,3-dioxin-4-one is sourced from PubChem (CID 176648667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).