2,2-dimethyl-5-(3-oxoundecanoyl)-1,3-dioxane-4,6-dione

C17H26O6 — CID 100935593

IUPAC2,2-dimethyl-5-(3-oxoundecanoyl)-1,3-dioxane-4,6-dione
SMILESCCCCCCCCC(=O)CC(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C17H26O6/c1-4-5-6-7-8-9-10-12(18)11-13(19)14-15(20)22-17(2,3)23-16(14)21/h14H,4-11H2,1-3H3
InChIKeyUCJGLVXUFAJJKF-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.72
Rot. Bonds10

About 2,2-dimethyl-5-(3-oxoundecanoyl)-1,3-dioxane-4,6-dione

2,2-dimethyl-5-(3-oxoundecanoyl)-1,3-dioxane-4,6-dione (PubChem CID 100935593) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is 2,2-dimethyl-5-(3-oxoundecanoyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(3-oxoundecanoyl)-1,3-dioxane-4,6-dione
PubChem CID100935593
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name2,2-dimethyl-5-(3-oxoundecanoyl)-1,3-dioxane-4,6-dione
SMILESCCCCCCCCC(=O)CC(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C17H26O6/c1-4-5-6-7-8-9-10-12(18)11-13(19)14-15(20)22-17(2,3)23-16(14)21/h14H,4-11H2,1-3H3
InChIKeyUCJGLVXUFAJJKF-UHFFFAOYSA-N
XLogP2.72
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

12-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-12-oxododecanoic acid
CID 11089588
1-[(3S)-2-oxooxolan-3-yl]dodecane-1,3-dione
CID 102575878
3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropanal
CID 142275191
heptacosane-10,12-dione
CID 14235516
5-(2-methoxyacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 57444524
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
octacosan-8-one
CID 86052342
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
pentacosan-7-one
CID 54551687

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(3-oxoundecanoyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(3-oxoundecanoyl)-1,3-dioxane-4,6-dione (CID 100935593) is 2,2-dimethyl-5-(3-oxoundecanoyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(3-oxoundecanoyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(3-oxoundecanoyl)-1,3-dioxane-4,6-dione is CCCCCCCCC(=O)CC(=O)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-(3-oxoundecanoyl)-1,3-dioxane-4,6-dione?
The InChIKey is UCJGLVXUFAJJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O6/c1-4-5-6-7-8-9-10-12(18)11-13(19)14-15(20)22-17(2,3)23-16(14)21/h14H,4-11H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-(3-oxoundecanoyl)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(3-oxoundecanoyl)-1,3-dioxane-4,6-dione has a molecular weight of 326.39 g/mol, XLogP of 2.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(3-oxoundecanoyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 100935593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).