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

C8H12O4 — CID 12745784

IUPACmethyl 2,2-dimethyl-5-oxooxolane-3-carboxylate
SMILESCOC(=O)C1CC(=O)OC1(C)C
InChIInChI=1S/C8H12O4/c1-8(2)5(7(10)11-3)4-6(9)12-8/h5H,4H2,1-3H3
InChIKeyGOMCUGUMABBDRH-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.50
Rot. Bonds1

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

methyl 2,2-dimethyl-5-oxooxolane-3-carboxylate (PubChem CID 12745784) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl 2,2-dimethyl-5-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-5-oxooxolane-3-carboxylate
PubChem CID12745784
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl 2,2-dimethyl-5-oxooxolane-3-carboxylate
SMILESCOC(=O)C1CC(=O)OC1(C)C
InChIInChI=1S/C8H12O4/c1-8(2)5(7(10)11-3)4-6(9)12-8/h5H,4H2,1-3H3
InChIKeyGOMCUGUMABBDRH-UHFFFAOYSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.50
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
Ethyl 5,5-dimethyl-2-oxooxolane-3-carboxylate
CID 278358
2,3-Diacetylsuccinic anhydride
CID 4296140
(3R,4S)-4-acetyl-3-methyloxolan-2-one
CID 82418006
(2R,3R,4S)-2,4-dimethyl-5-oxotetrahydrofuran-3-carboxylic acid
CID 102021603
(2R,3S,4S)-2,4-dimethyl-5-oxooxolane-3-carboxylic acid
CID 139586819
Diethyl 2,2-dimethyl-5-oxooxolane-3,4-dicarboxylate
CID 2942204
Methyl 2,2-dimethyloxolane-3-carboxylate
CID 13780562
Dimethyl 2-(3-oxobutan-2-yl)malonate
CID 2827335
2-Ethoxycarbonyl-4-pentanolide
CID 13172871

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-5-oxooxolane-3-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-5-oxooxolane-3-carboxylate (CID 12745784) is methyl 2,2-dimethyl-5-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-5-oxooxolane-3-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-5-oxooxolane-3-carboxylate is COC(=O)C1CC(=O)OC1(C)C.
What is the InChIKey of methyl 2,2-dimethyl-5-oxooxolane-3-carboxylate?
The InChIKey is GOMCUGUMABBDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-8(2)5(7(10)11-3)4-6(9)12-8/h5H,4H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-5-oxooxolane-3-carboxylate?
methyl 2,2-dimethyl-5-oxooxolane-3-carboxylate has a molecular weight of 172.18 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-5-oxooxolane-3-carboxylate is sourced from PubChem (CID 12745784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).