methyl 6,6-dimethyl-4-oxooxane-3-carboxylate

C9H14O4 — CID 67126430

IUPACmethyl 6,6-dimethyl-4-oxooxane-3-carboxylate
SMILESCOC(=O)C1COC(C)(C)CC1=O
InChIInChI=1S/C9H14O4/c1-9(2)4-7(10)6(5-13-9)8(11)12-3/h6H,4-5H2,1-3H3
InChIKeyILFIEQWBJKQSSX-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.54
Rot. Bonds1

About methyl 6,6-dimethyl-4-oxooxane-3-carboxylate

methyl 6,6-dimethyl-4-oxooxane-3-carboxylate (PubChem CID 67126430) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 6,6-dimethyl-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 6,6-dimethyl-4-oxooxane-3-carboxylate
PubChem CID67126430
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl 6,6-dimethyl-4-oxooxane-3-carboxylate
SMILESCOC(=O)C1COC(C)(C)CC1=O
InChIInChI=1S/C9H14O4/c1-9(2)4-7(10)6(5-13-9)8(11)12-3/h6H,4-5H2,1-3H3
InChIKeyILFIEQWBJKQSSX-UHFFFAOYSA-N
XLogP0.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.54
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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Frequently Asked Questions

What is the IUPAC name of methyl 6,6-dimethyl-4-oxooxane-3-carboxylate?
The IUPAC name of methyl 6,6-dimethyl-4-oxooxane-3-carboxylate (CID 67126430) is methyl 6,6-dimethyl-4-oxooxane-3-carboxylate.
What is the SMILES notation for methyl 6,6-dimethyl-4-oxooxane-3-carboxylate?
The canonical SMILES for methyl 6,6-dimethyl-4-oxooxane-3-carboxylate is COC(=O)C1COC(C)(C)CC1=O.
What is the InChIKey of methyl 6,6-dimethyl-4-oxooxane-3-carboxylate?
The InChIKey is ILFIEQWBJKQSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(2)4-7(10)6(5-13-9)8(11)12-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 6,6-dimethyl-4-oxooxane-3-carboxylate?
methyl 6,6-dimethyl-4-oxooxane-3-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6-dimethyl-4-oxooxane-3-carboxylate is sourced from PubChem (CID 67126430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).