dimethyl 4,4-dimethyloxetane-2,3-dicarboxylate

C9H14O5 — CID 146166300

IUPACdimethyl 4,4-dimethyloxetane-2,3-dicarboxylate
SMILESCOC(=O)C1OC(C)(C)C1C(=O)OC
InChIInChI=1S/C9H14O5/c1-9(2)5(7(10)12-3)6(14-9)8(11)13-4/h5-6H,1-4H3
InChIKeyPEJXMSHVWUFMMH-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.13
Rot. Bonds2

About dimethyl 4,4-dimethyloxetane-2,3-dicarboxylate

dimethyl 4,4-dimethyloxetane-2,3-dicarboxylate (PubChem CID 146166300) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is dimethyl 4,4-dimethyloxetane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,4-dimethyloxetane-2,3-dicarboxylate
PubChem CID146166300
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Namedimethyl 4,4-dimethyloxetane-2,3-dicarboxylate
SMILESCOC(=O)C1OC(C)(C)C1C(=O)OC
InChIInChI=1S/C9H14O5/c1-9(2)5(7(10)12-3)6(14-9)8(11)13-4/h5-6H,1-4H3
InChIKeyPEJXMSHVWUFMMH-UHFFFAOYSA-N
XLogP0.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-3-isopropyl-4-oxooxetane-2-carboxylic acid
CID 168962013
Acetic acid 2-acetyl-2,3-dimethyl-4-oxo-oxetan-3-yl ester
CID 363028
(2S,3R)-4-oxo-3-propan-2-yloxetane-2-carboxylic acid
CID 168962086
2-Oxetanecarboxylic acid, 3-methyl-4-oxo-, 1,1-dimethylethyl ester, (2R,3S)-
CID 72696059
3-Isopropyl-4-oxo-2-oxetanecarboxylic acid
CID 163184744
tert-butyl (2R,3S)-3-isopropyl-4-oxooxetane-2-carboxylate
CID 168962003
1,1-Dimethylethyl (2R,3S)-3-((1S)-1-methylpropyl)-4-oxo-2-oxetanecarboxylate
CID 11333649
methyl (2S)-2-ethyl-4-oxooxetane-2-carboxylate
CID 45090303
methyl (2S)-2-(2-methylpropyl)-4-oxooxetane-2-carboxylate
CID 101150298
ethyl (2R)-4-oxo-2-propan-2-yloxetane-2-carboxylate
CID 101150299
ethyl (2R)-4-oxo-2-propan-2-yl-3-trimethylsilyloxetane-2-carboxylate
CID 134894265
methyl (2R,3S)-3-isopropyl-4-oxooxetane-2-carboxylate
CID 171975699

Frequently Asked Questions

What is the IUPAC name of dimethyl 4,4-dimethyloxetane-2,3-dicarboxylate?
The IUPAC name of dimethyl 4,4-dimethyloxetane-2,3-dicarboxylate (CID 146166300) is dimethyl 4,4-dimethyloxetane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4,4-dimethyloxetane-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4,4-dimethyloxetane-2,3-dicarboxylate is COC(=O)C1OC(C)(C)C1C(=O)OC.
What is the InChIKey of dimethyl 4,4-dimethyloxetane-2,3-dicarboxylate?
The InChIKey is PEJXMSHVWUFMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-9(2)5(7(10)12-3)6(14-9)8(11)13-4/h5-6H,1-4H3.
What are the key properties of dimethyl 4,4-dimethyloxetane-2,3-dicarboxylate?
dimethyl 4,4-dimethyloxetane-2,3-dicarboxylate has a molecular weight of 202.21 g/mol, XLogP of 0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,4-dimethyloxetane-2,3-dicarboxylate is sourced from PubChem (CID 146166300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).