(2,2,6,6-tetramethyl-3,5-dioxoheptan-4-yl) acetate

C13H22O4 — CID 10466915

IUPAC(2,2,6,6-tetramethyl-3,5-dioxoheptan-4-yl) acetate
SMILESCC(=O)OC(C(=O)C(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C13H22O4/c1-8(14)17-9(10(15)12(2,3)4)11(16)13(5,6)7/h9H,1-7H3
InChIKeyXBPDWQFBLLKKMK-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.15
Rot. Bonds3

About (2,2,6,6-tetramethyl-3,5-dioxoheptan-4-yl) acetate

(2,2,6,6-tetramethyl-3,5-dioxoheptan-4-yl) acetate (PubChem CID 10466915) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (2,2,6,6-tetramethyl-3,5-dioxoheptan-4-yl) acetate.

Molecular Properties

Compound Name(2,2,6,6-tetramethyl-3,5-dioxoheptan-4-yl) acetate
PubChem CID10466915
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(2,2,6,6-tetramethyl-3,5-dioxoheptan-4-yl) acetate
SMILESCC(=O)OC(C(=O)C(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C13H22O4/c1-8(14)17-9(10(15)12(2,3)4)11(16)13(5,6)7/h9H,1-7H3
InChIKeyXBPDWQFBLLKKMK-UHFFFAOYSA-N
XLogP2.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate
CID 88576359
1-acetyloxyethyl 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one
CID 158576596
[3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-3-oxopropyl] 2-acetyloxypropanoate
CID 153317884
4,6-dioxononan-5-yl acetate
CID 87584146
1,1,1-trihydroxypropan-2-yl acetate
CID 141411678
methane;3-methylbutan-2-one;2,2,4-trimethylpentan-3-one
CID 159361320
(2-acetyloxy-1,2-dichloroethyl) acetate
CID 536148
propan-2-yl acetate;hydrochloride
CID 87336432
3,3-dimethylpentan-2-yl acetate
CID 55253134
4,4-dimethylpent-1-en-3-yl acetate
CID 12593030
(2-amino-3-methylbutan-2-yl) acetate
CID 140983582
1-[2-hydroxypropan-2-yl(methyl)amino]ethyl acetate
CID 138480036

Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethyl-3,5-dioxoheptan-4-yl) acetate?
The IUPAC name of (2,2,6,6-tetramethyl-3,5-dioxoheptan-4-yl) acetate (CID 10466915) is (2,2,6,6-tetramethyl-3,5-dioxoheptan-4-yl) acetate.
What is the SMILES notation for (2,2,6,6-tetramethyl-3,5-dioxoheptan-4-yl) acetate?
The canonical SMILES for (2,2,6,6-tetramethyl-3,5-dioxoheptan-4-yl) acetate is CC(=O)OC(C(=O)C(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of (2,2,6,6-tetramethyl-3,5-dioxoheptan-4-yl) acetate?
The InChIKey is XBPDWQFBLLKKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-8(14)17-9(10(15)12(2,3)4)11(16)13(5,6)7/h9H,1-7H3.
What are the key properties of (2,2,6,6-tetramethyl-3,5-dioxoheptan-4-yl) acetate?
(2,2,6,6-tetramethyl-3,5-dioxoheptan-4-yl) acetate has a molecular weight of 242.31 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethyl-3,5-dioxoheptan-4-yl) acetate is sourced from PubChem (CID 10466915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).