[(2R)-4-oxooxetan-2-yl]methyl butanoate

C8H12O4 — CID 131862213

IUPAC[(2R)-4-oxooxetan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1CC(=O)O1
InChIInChI=1S/C8H12O4/c1-2-3-7(9)11-5-6-4-8(10)12-6/h6H,2-5H2,1H3/t6-/m1/s1
InChIKeyORPQVELEKMNVTO-ZCFIWIBFSA-N
MW172.18 g/mol
LogP0.65
Rot. Bonds4

About [(2R)-4-oxooxetan-2-yl]methyl butanoate

[(2R)-4-oxooxetan-2-yl]methyl butanoate (PubChem CID 131862213) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is [(2R)-4-oxooxetan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R)-4-oxooxetan-2-yl]methyl butanoate
PubChem CID131862213
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name[(2R)-4-oxooxetan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1CC(=O)O1
InChIInChI=1S/C8H12O4/c1-2-3-7(9)11-5-6-4-8(10)12-6/h6H,2-5H2,1H3/t6-/m1/s1
InChIKeyORPQVELEKMNVTO-ZCFIWIBFSA-N
XLogP0.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.65
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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Related Compounds

oxetan-2-ylmethyl butanoate
CID 150335397
[3-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl butanoate
CID 23256152
[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate
CID 10334978
[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methyl butanoate
CID 118169205
(5-butanoyloxyoxolan-2-yl)methyl butanoate
CID 144971535
[(2R,4Z,6R)-6-ethenyl-4-(trimethylsilylmethylidene)oxan-2-yl]methyl butanoate
CID 11415234
(4R)-4-ethyloxetan-2-one
CID 14325240
(2-oxo-1,3-dioxolan-4-yl)methyl 3-(butylamino)propanoate
CID 102112461
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl hexanoate
CID 142645249
18-O-(3-butanoyloxy-2-pentanoyloxypropyl) 1-O-[(5,22-dioxo-1,4-dioxacyclodocos-2-yl)methyl] octadecanedioate
CID 90397296
ethyl (2R)-4-oxooxetane-2-carboxylate
CID 45090036
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl decanoate
CID 142645253

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-oxooxetan-2-yl]methyl butanoate?
The IUPAC name of [(2R)-4-oxooxetan-2-yl]methyl butanoate (CID 131862213) is [(2R)-4-oxooxetan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R)-4-oxooxetan-2-yl]methyl butanoate?
The canonical SMILES for [(2R)-4-oxooxetan-2-yl]methyl butanoate is CCCC(=O)OC[C@H]1CC(=O)O1.
What is the InChIKey of [(2R)-4-oxooxetan-2-yl]methyl butanoate?
The InChIKey is ORPQVELEKMNVTO-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-3-7(9)11-5-6-4-8(10)12-6/h6H,2-5H2,1H3/t6-/m1/s1.
What are the key properties of [(2R)-4-oxooxetan-2-yl]methyl butanoate?
[(2R)-4-oxooxetan-2-yl]methyl butanoate has a molecular weight of 172.18 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-oxooxetan-2-yl]methyl butanoate is sourced from PubChem (CID 131862213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).