ethyl 4,4-dimethyl-3-oxooxolane-2-carboxylate

C9H14O4 — CID 66867779

IUPACethyl 4,4-dimethyl-3-oxooxolane-2-carboxylate
SMILESCCOC(=O)C1OCC(C)(C)C1=O
InChIInChI=1S/C9H14O4/c1-4-12-8(11)6-7(10)9(2,3)5-13-6/h6H,4-5H2,1-3H3
InChIKeyUKOISJNHZPOQIJ-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.54
Rot. Bonds2

About ethyl 4,4-dimethyl-3-oxooxolane-2-carboxylate

ethyl 4,4-dimethyl-3-oxooxolane-2-carboxylate (PubChem CID 66867779) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl 4,4-dimethyl-3-oxooxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,4-dimethyl-3-oxooxolane-2-carboxylate
PubChem CID66867779
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl 4,4-dimethyl-3-oxooxolane-2-carboxylate
SMILESCCOC(=O)C1OCC(C)(C)C1=O
InChIInChI=1S/C9H14O4/c1-4-12-8(11)6-7(10)9(2,3)5-13-6/h6H,4-5H2,1-3H3
InChIKeyUKOISJNHZPOQIJ-UHFFFAOYSA-N
XLogP0.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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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Related Compounds

ethyl 3-methyl-5-oxo-2H-furan-2-carboxylate
CID 10986688
ethyl 4-formyl-3-oxooxolane-2-carboxylate
CID 175383878
ethyl (4S)-4-methyl-3-oxooxetane-2-carboxylate
CID 155820495
ethyl (4R)-4-methyl-3-oxooxetane-2-carboxylate
CID 154577176
ethyl 3-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate
CID 118148165
ethyl 2-methyl-4-oxooxolane-3-carboxylate
CID 71628111
ethyl (2S,5R)-5-methyl-3-oxooxolane-2-carboxylate
CID 15830843
ethyl (3R)-1,5,5-trimethyl-2,4-dioxopiperidine-3-carboxylate
CID 175903083
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate
CID 6941512
ethyl (2R)-4-oxooxetane-2-carboxylate
CID 45090036

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dimethyl-3-oxooxolane-2-carboxylate?
The IUPAC name of ethyl 4,4-dimethyl-3-oxooxolane-2-carboxylate (CID 66867779) is ethyl 4,4-dimethyl-3-oxooxolane-2-carboxylate.
What is the SMILES notation for ethyl 4,4-dimethyl-3-oxooxolane-2-carboxylate?
The canonical SMILES for ethyl 4,4-dimethyl-3-oxooxolane-2-carboxylate is CCOC(=O)C1OCC(C)(C)C1=O.
What is the InChIKey of ethyl 4,4-dimethyl-3-oxooxolane-2-carboxylate?
The InChIKey is UKOISJNHZPOQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-12-8(11)6-7(10)9(2,3)5-13-6/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 4,4-dimethyl-3-oxooxolane-2-carboxylate?
ethyl 4,4-dimethyl-3-oxooxolane-2-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dimethyl-3-oxooxolane-2-carboxylate is sourced from PubChem (CID 66867779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).