methyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate

C7H10O4 — CID 11019132

IUPACmethyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate
SMILESCOC(=O)C[C@]1(C)CC(=O)O1
InChIInChI=1S/C7H10O4/c1-7(3-5(8)10-2)4-6(9)11-7/h3-4H2,1-2H3/t7-/m1/s1
InChIKeyHOUADVNZLFMWHS-SSDOTTSWSA-N
MW158.15 g/mol
LogP0.26
Rot. Bonds2

About methyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate

methyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate (PubChem CID 11019132) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is methyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate
PubChem CID11019132
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Namemethyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate
SMILESCOC(=O)C[C@]1(C)CC(=O)O1
InChIInChI=1S/C7H10O4/c1-7(3-5(8)10-2)4-6(9)11-7/h3-4H2,1-2H3/t7-/m1/s1
InChIKeyHOUADVNZLFMWHS-SSDOTTSWSA-N
XLogP0.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate (CID 11019132) is methyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate is COC(=O)C[C@]1(C)CC(=O)O1.
What is the InChIKey of methyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate?
The InChIKey is HOUADVNZLFMWHS-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H10O4/c1-7(3-5(8)10-2)4-6(9)11-7/h3-4H2,1-2H3/t7-/m1/s1.
What are the key properties of methyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate?
methyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate has a molecular weight of 158.15 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate is sourced from PubChem (CID 11019132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).