methyl 3-(oxetan-3-yl)-3-oxopropanoate

C7H10O4 — CID 137371745

IUPACmethyl 3-(oxetan-3-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)C1COC1
InChIInChI=1S/C7H10O4/c1-10-7(9)2-6(8)5-3-11-4-5/h5H,2-4H2,1H3
InChIKeyNNHVWSRNBWUKKP-UHFFFAOYSA-N
MW158.15 g/mol
LogP-0.23
Rot. Bonds3

About methyl 3-(oxetan-3-yl)-3-oxopropanoate

methyl 3-(oxetan-3-yl)-3-oxopropanoate (PubChem CID 137371745) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is methyl 3-(oxetan-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(oxetan-3-yl)-3-oxopropanoate
PubChem CID137371745
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Namemethyl 3-(oxetan-3-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)C1COC1
InChIInChI=1S/C7H10O4/c1-10-7(9)2-6(8)5-3-11-4-5/h5H,2-4H2,1H3
InChIKeyNNHVWSRNBWUKKP-UHFFFAOYSA-N
XLogP-0.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.23
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

CID 542416
CID 542416
CID 14666555
CID 14666555
CID 141688027
CID 141688027
CID 21940180
CID 21940180
CID 85896481
CID 85896481
CID 10921903
CID 10921903
CID 10943223
CID 10943223
CID 11095308
CID 11095308
CID 14348549
CID 14348549
CID 19783095
CID 19783095
CID 20501305
CID 20501305
CID 22022927
CID 22022927

Frequently Asked Questions

What is the IUPAC name of methyl 3-(oxetan-3-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(oxetan-3-yl)-3-oxopropanoate (CID 137371745) is methyl 3-(oxetan-3-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(oxetan-3-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(oxetan-3-yl)-3-oxopropanoate is COC(=O)CC(=O)C1COC1.
What is the InChIKey of methyl 3-(oxetan-3-yl)-3-oxopropanoate?
The InChIKey is NNHVWSRNBWUKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-10-7(9)2-6(8)5-3-11-4-5/h5H,2-4H2,1H3.
What are the key properties of methyl 3-(oxetan-3-yl)-3-oxopropanoate?
methyl 3-(oxetan-3-yl)-3-oxopropanoate has a molecular weight of 158.15 g/mol, XLogP of -0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(oxetan-3-yl)-3-oxopropanoate is sourced from PubChem (CID 137371745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).