ethyl 2,6-dimethyl-4-oxooxane-3-carboxylate

C10H16O4 — CID 13012675

IUPACethyl 2,6-dimethyl-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1C(=O)CC(C)OC1C
InChIInChI=1S/C10H16O4/c1-4-13-10(12)9-7(3)14-6(2)5-8(9)11/h6-7,9H,4-5H2,1-3H3
InChIKeyWYTODCGVFBAVNL-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.93
Rot. Bonds2

About ethyl 2,6-dimethyl-4-oxooxane-3-carboxylate

ethyl 2,6-dimethyl-4-oxooxane-3-carboxylate (PubChem CID 13012675) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl 2,6-dimethyl-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-dimethyl-4-oxooxane-3-carboxylate
PubChem CID13012675
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl 2,6-dimethyl-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1C(=O)CC(C)OC1C
InChIInChI=1S/C10H16O4/c1-4-13-10(12)9-7(3)14-6(2)5-8(9)11/h6-7,9H,4-5H2,1-3H3
InChIKeyWYTODCGVFBAVNL-UHFFFAOYSA-N
XLogP0.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.93
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

4H,5H-Pyrano(4,3-b)pyran-4,5-dione, hexahydro-2,7-dimethyl-
CID 213960
Ethyl 3-(oxan-3-yl)-3-oxopropanoate
CID 65333416
Methyl 6,6-dimethyl-4-oxooxane-3-carboxylate
CID 67126430
alpha-Carboxy-delta-decalactone
CID 131751112
alpha-Carboxy-delta-nonalactone
CID 131751116
Diethyl 2,4-diacetylpentanedioate
CID 13586539
3-Acetyl-6-methyloxane-2,4-dione
CID 12551488
5,6-Dimethyl-dihydro-pyran-2,4-dione
CID 22962073
6-ethyl-5-methyldihydro-2H-pyran-2,4(3H)-dione
CID 22962086
(5S,6R)-6-Ethyl-5-methyloxane-2,4-dione
CID 60044180
Methyl (2S,3R,6R)-2-(but-3-yn-1-yl)-3,6-dimethyl-4-oxotetrahydro-2H-pyran-3-carboxylate
CID 154721956
Ethyl 2-(2,6-dimethyloxan-4-yl)-2-fluoroacetate
CID 124157776

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dimethyl-4-oxooxane-3-carboxylate?
The IUPAC name of ethyl 2,6-dimethyl-4-oxooxane-3-carboxylate (CID 13012675) is ethyl 2,6-dimethyl-4-oxooxane-3-carboxylate.
What is the SMILES notation for ethyl 2,6-dimethyl-4-oxooxane-3-carboxylate?
The canonical SMILES for ethyl 2,6-dimethyl-4-oxooxane-3-carboxylate is CCOC(=O)C1C(=O)CC(C)OC1C.
What is the InChIKey of ethyl 2,6-dimethyl-4-oxooxane-3-carboxylate?
The InChIKey is WYTODCGVFBAVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-13-10(12)9-7(3)14-6(2)5-8(9)11/h6-7,9H,4-5H2,1-3H3.
What are the key properties of ethyl 2,6-dimethyl-4-oxooxane-3-carboxylate?
ethyl 2,6-dimethyl-4-oxooxane-3-carboxylate has a molecular weight of 200.23 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dimethyl-4-oxooxane-3-carboxylate is sourced from PubChem (CID 13012675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).