[3-(methylperoxymethyl)cyclobutyl] propanoate

C9H16O4 — CID 89214131

IUPAC[3-(methylperoxymethyl)cyclobutyl] propanoate
SMILESCCC(=O)OC1CC(COOC)C1
InChIInChI=1S/C9H16O4/c1-3-9(10)13-8-4-7(5-8)6-12-11-2/h7-8H,3-6H2,1-2H3
InChIKeyRHTWFKSOZUIMLZ-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.30
Rot. Bonds5

About [3-(methylperoxymethyl)cyclobutyl] propanoate

[3-(methylperoxymethyl)cyclobutyl] propanoate (PubChem CID 89214131) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is [3-(methylperoxymethyl)cyclobutyl] propanoate.

Molecular Properties

Compound Name[3-(methylperoxymethyl)cyclobutyl] propanoate
PubChem CID89214131
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name[3-(methylperoxymethyl)cyclobutyl] propanoate
SMILESCCC(=O)OC1CC(COOC)C1
InChIInChI=1S/C9H16O4/c1-3-9(10)13-8-4-7(5-8)6-12-11-2/h7-8H,3-6H2,1-2H3
InChIKeyRHTWFKSOZUIMLZ-UHFFFAOYSA-N
XLogP1.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl propanoate;dihydrochloride
CID 172803130
(8-cyclobutyl-4-tricyclo[5.2.1.02,6]decanyl) propanoate
CID 138741347
methyl 4-propanoyloxypyrrolidine-2-carboxylate;hydrochloride
CID 53410499
(3-acetyloxycyclohexyl) propanoate;ethane
CID 142313832
acetamide;cyclopentyl propanoate
CID 143322096
pyrrolidin-3-yl propanoate
CID 53409832
[(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate
CID 124851501
(3-oxocyclopentyl) propanoate
CID 91481341
azetidin-3-ylmethyl propanoate
CID 89024963
[(2S,4S,5S,6S)-6-methoxy-4,5-di(propanoyloxy)oxan-2-yl]methyl propanoate
CID 162450764
[3-(4-propylcyclohexyl)cyclohexyl] propanoate
CID 23041175
[3-(3-iodo-4-methoxyphenyl)cyclobutyl] propanoate
CID 174701457

Frequently Asked Questions

What is the IUPAC name of [3-(methylperoxymethyl)cyclobutyl] propanoate?
The IUPAC name of [3-(methylperoxymethyl)cyclobutyl] propanoate (CID 89214131) is [3-(methylperoxymethyl)cyclobutyl] propanoate.
What is the SMILES notation for [3-(methylperoxymethyl)cyclobutyl] propanoate?
The canonical SMILES for [3-(methylperoxymethyl)cyclobutyl] propanoate is CCC(=O)OC1CC(COOC)C1.
What is the InChIKey of [3-(methylperoxymethyl)cyclobutyl] propanoate?
The InChIKey is RHTWFKSOZUIMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-9(10)13-8-4-7(5-8)6-12-11-2/h7-8H,3-6H2,1-2H3.
What are the key properties of [3-(methylperoxymethyl)cyclobutyl] propanoate?
[3-(methylperoxymethyl)cyclobutyl] propanoate has a molecular weight of 188.22 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylperoxymethyl)cyclobutyl] propanoate is sourced from PubChem (CID 89214131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).