methyl 2,2,6,6-tetramethyl-5-oxooxane-3-carboxylate

C11H18O4 — CID 141382911

IUPACmethyl 2,2,6,6-tetramethyl-5-oxooxane-3-carboxylate
SMILESCOC(=O)C1CC(=O)C(C)(C)OC1(C)C
InChIInChI=1S/C11H18O4/c1-10(2)7(9(13)14-5)6-8(12)11(3,4)15-10/h7H,6H2,1-5H3
InChIKeyBCJNSKZWEPJDIO-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.32
Rot. Bonds1

About methyl 2,2,6,6-tetramethyl-5-oxooxane-3-carboxylate

methyl 2,2,6,6-tetramethyl-5-oxooxane-3-carboxylate (PubChem CID 141382911) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl 2,2,6,6-tetramethyl-5-oxooxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,2,6,6-tetramethyl-5-oxooxane-3-carboxylate
PubChem CID141382911
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl 2,2,6,6-tetramethyl-5-oxooxane-3-carboxylate
SMILESCOC(=O)C1CC(=O)C(C)(C)OC1(C)C
InChIInChI=1S/C11H18O4/c1-10(2)7(9(13)14-5)6-8(12)11(3,4)15-10/h7H,6H2,1-5H3
InChIKeyBCJNSKZWEPJDIO-UHFFFAOYSA-N
XLogP1.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate
CID 14805634
methyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate
CID 124563040
methyl (1R,4R,6S)-1,3,3-trimethyl-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate
CID 23270331
methyl (3Z)-3-hydroxyimino-2,2-dimethylcyclobutane-1-carboxylate
CID 118162231
methyl 2,2-dihydroxy-5-oxocyclohexane-1-carboxylate
CID 142657753
methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 102364670
methyl 5-methoxy-2,2-dimethyl-3,4-dihydropyrrole-3-carboxylate
CID 138987540
methyl 6-(3-hydroxypentan-3-yl)-2,2,6-trimethyloxane-3-carboxylate
CID 2750558
trans-methyl (1S,3S)-2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate
CID 99985123
methyl 2,2-dimethyl-3-methylidenecyclopentane-1-carboxylate
CID 71399973
methyl 2-methyl-2-trimethylsilyloxycyclopropane-1-carboxylate
CID 12951415
dimethyl 1-methylcyclopropane-1,2-dicarboxylate
CID 574541

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,6,6-tetramethyl-5-oxooxane-3-carboxylate?
The IUPAC name of methyl 2,2,6,6-tetramethyl-5-oxooxane-3-carboxylate (CID 141382911) is methyl 2,2,6,6-tetramethyl-5-oxooxane-3-carboxylate.
What is the SMILES notation for methyl 2,2,6,6-tetramethyl-5-oxooxane-3-carboxylate?
The canonical SMILES for methyl 2,2,6,6-tetramethyl-5-oxooxane-3-carboxylate is COC(=O)C1CC(=O)C(C)(C)OC1(C)C.
What is the InChIKey of methyl 2,2,6,6-tetramethyl-5-oxooxane-3-carboxylate?
The InChIKey is BCJNSKZWEPJDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-10(2)7(9(13)14-5)6-8(12)11(3,4)15-10/h7H,6H2,1-5H3.
What are the key properties of methyl 2,2,6,6-tetramethyl-5-oxooxane-3-carboxylate?
methyl 2,2,6,6-tetramethyl-5-oxooxane-3-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,6,6-tetramethyl-5-oxooxane-3-carboxylate is sourced from PubChem (CID 141382911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).