ethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)acetate

C10H14O6 — CID 71344322

IUPACethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)acetate
SMILESCCOC(=O)CC1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C10H14O6/c1-4-14-7(11)5-6-8(12)15-10(2,3)16-9(6)13/h6H,4-5H2,1-3H3
InChIKeyHMVUELUFHBSKGA-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.39
Rot. Bonds3

About ethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)acetate

ethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)acetate (PubChem CID 71344322) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)acetate
PubChem CID71344322
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Nameethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)acetate
SMILESCCOC(=O)CC1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C10H14O6/c1-4-14-7(11)5-6-8(12)15-10(2,3)16-9(6)13/h6H,4-5H2,1-3H3
InChIKeyHMVUELUFHBSKGA-UHFFFAOYSA-N
XLogP0.39
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate
CID 147020402
ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036
ethyl 2-(1,3-dioxoinden-2-yl)acetate
CID 13130488
diethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-phenylpropanedioate
CID 25213167
2-(2-methoxyethoxy)ethyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 21356677
ethyl 2-[(3aS,4R,8R,8aS)-5,7-bis(cyclopropylmethyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-8-yl]acetate
CID 10647909
ethyl 2-(2,2,6,6-tetramethyloxan-4-yl)acetate
CID 54474466
ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3S,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate
CID 162109762
ethyl 2-[(2R)-6-oxooxan-2-yl]acetate
CID 102379302
ethyl 2-(5,5-dimethyloxepan-2-yl)acetate
CID 134975696
ethyl 2-(7-oxospiro[3.5]nonan-2-yl)acetate
CID 142578322
ethyl 2-(2,3-dioxocyclopentyl)acetate
CID 91389872

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)acetate?
The IUPAC name of ethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)acetate (CID 71344322) is ethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)acetate.
What is the SMILES notation for ethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)acetate?
The canonical SMILES for ethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)acetate is CCOC(=O)CC1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of ethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)acetate?
The InChIKey is HMVUELUFHBSKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-4-14-7(11)5-6-8(12)15-10(2,3)16-9(6)13/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)acetate?
ethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)acetate has a molecular weight of 230.22 g/mol, XLogP of 0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)acetate is sourced from PubChem (CID 71344322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).