2,2-dimethyl-6-(2-oxooctyl)-1,3-dioxin-4-one

C14H22O4 — CID 11482213

IUPAC2,2-dimethyl-6-(2-oxooctyl)-1,3-dioxin-4-one
SMILESCCCCCCC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C14H22O4/c1-4-5-6-7-8-11(15)9-12-10-13(16)18-14(2,3)17-12/h10H,4-9H2,1-3H3
InChIKeyUGWKMKVVTNRQGV-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.11
Rot. Bonds7

About 2,2-dimethyl-6-(2-oxooctyl)-1,3-dioxin-4-one

2,2-dimethyl-6-(2-oxooctyl)-1,3-dioxin-4-one (PubChem CID 11482213) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2-oxooctyl)-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-(2-oxooctyl)-1,3-dioxin-4-one
PubChem CID11482213
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name2,2-dimethyl-6-(2-oxooctyl)-1,3-dioxin-4-one
SMILESCCCCCCC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C14H22O4/c1-4-5-6-7-8-11(15)9-12-10-13(16)18-14(2,3)17-12/h10H,4-9H2,1-3H3
InChIKeyUGWKMKVVTNRQGV-UHFFFAOYSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxy-6-(2-oxoheptyl)pyran-2-one
CID 54686805
Tetraketide pyrone
CID 44237388
4-Hydroxy-6-(2-oxotridecyl)pyran-2-one
CID 85908104
4-Hydroxy-6-(2-oxohenicosyl)pyran-2-one
CID 86020589
4-Hydroxy-6-(2-oxoheptadecyl)pyran-2-one
CID 86583423
4-Hydroxy-6-(2-oxononadecyl)pyran-2-one
CID 86583424
2,2-Dimethyl-6-(2-oxododec-11-enyl)-1,3-dioxin-4-one
CID 11483654
1-(2,2-Dimethyl-6-oxo-1,3-dioxin-4-yl)pentane-2,4-dione
CID 45103272
6-Heptyl-2,2-dimethyl-4h-1,3-dioxin-4-one
CID 85939848
2,2-Dimethyl-6-(5-methoxycarbonylpentyl)-4h-1,3-dioxin-4-one
CID 85939851
4-hydroxy-6-(2-oxoundecyl)-2H-pyran-2-one
CID 86009384
4-Hydroxy-6-(2'-oxopentacosyl)-2-pyrone
CID 101876645

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(2-oxooctyl)-1,3-dioxin-4-one?
The IUPAC name of 2,2-dimethyl-6-(2-oxooctyl)-1,3-dioxin-4-one (CID 11482213) is 2,2-dimethyl-6-(2-oxooctyl)-1,3-dioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-6-(2-oxooctyl)-1,3-dioxin-4-one?
The canonical SMILES for 2,2-dimethyl-6-(2-oxooctyl)-1,3-dioxin-4-one is CCCCCCC(=O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-6-(2-oxooctyl)-1,3-dioxin-4-one?
The InChIKey is UGWKMKVVTNRQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-5-6-7-8-11(15)9-12-10-13(16)18-14(2,3)17-12/h10H,4-9H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-(2-oxooctyl)-1,3-dioxin-4-one?
2,2-dimethyl-6-(2-oxooctyl)-1,3-dioxin-4-one has a molecular weight of 254.33 g/mol, XLogP of 3.11, 7 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-oxooctyl)-1,3-dioxin-4-one is sourced from PubChem (CID 11482213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).