ethyl 2,2-dimethyl-5-oxooxolane-3-carboxylate

C9H14O4 — CID 12694782

IUPACethyl 2,2-dimethyl-5-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1CC(=O)OC1(C)C
InChIInChI=1S/C9H14O4/c1-4-12-8(11)6-5-7(10)13-9(6,2)3/h6H,4-5H2,1-3H3
InChIKeyGXHLSZNGVAJWJM-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.89
Rot. Bonds2

About ethyl 2,2-dimethyl-5-oxooxolane-3-carboxylate

ethyl 2,2-dimethyl-5-oxooxolane-3-carboxylate (PubChem CID 12694782) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-5-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-5-oxooxolane-3-carboxylate
PubChem CID12694782
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl 2,2-dimethyl-5-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1CC(=O)OC1(C)C
InChIInChI=1S/C9H14O4/c1-4-12-8(11)6-5-7(10)13-9(6,2)3/h6H,4-5H2,1-3H3
InChIKeyGXHLSZNGVAJWJM-UHFFFAOYSA-N
XLogP0.89
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 ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Terebic acid
CID 101540
(3S,4S)-4-acetyl-3-methyloxolan-2-one
CID 118708002
Terebic acid, (R)-
CID 736106
2,2-Dimethyloxolane-3-carboxylic acid
CID 21133941
Methyl 2,2-dimethyl-4-oxooxolane-3-carboxylate
CID 121553120
(3R,4S)-4-acetyl-3-methyloxolan-2-one
CID 82418006
(2R,3R,4S)-2,4-dimethyl-5-oxotetrahydrofuran-3-carboxylic acid
CID 102021603
(2S,3S,4R)-2,4-Dimethyl-5-oxotetrahydrofuran-3-carboxylic acid
CID 139586819
Diethyl 2,2-dimethyl-5-oxooxolane-3,4-dicarboxylate
CID 2942204
Ethyl 5,5-dimethyl-2-oxooxolane-3-carboxylate
CID 278358
Methyl 2,2-dimethyloxolane-3-carboxylate
CID 13780562
diethyl (3S,4R,5S)-2-oxo-5-(trifluoromethyl)oxolane-3,4-dicarboxylate
CID 178251174

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-5-oxooxolane-3-carboxylate?
The IUPAC name of ethyl 2,2-dimethyl-5-oxooxolane-3-carboxylate (CID 12694782) is ethyl 2,2-dimethyl-5-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethyl-5-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl 2,2-dimethyl-5-oxooxolane-3-carboxylate is CCOC(=O)C1CC(=O)OC1(C)C.
What is the InChIKey of ethyl 2,2-dimethyl-5-oxooxolane-3-carboxylate?
The InChIKey is GXHLSZNGVAJWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-12-8(11)6-5-7(10)13-9(6,2)3/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 2,2-dimethyl-5-oxooxolane-3-carboxylate?
ethyl 2,2-dimethyl-5-oxooxolane-3-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-5-oxooxolane-3-carboxylate is sourced from PubChem (CID 12694782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).