(3S,4S)-3-ethyl-4-propan-2-yldioxetane

C7H14O2 — CID 131844035

IUPAC(3S,4S)-3-ethyl-4-propan-2-yldioxetane
SMILESCC[C@@H]1OO[C@H]1C(C)C
InChIInChI=1S/C7H14O2/c1-4-6-7(5(2)3)9-8-6/h5-7H,4H2,1-3H3/t6-,7-/m0/s1
InChIKeyMXTFMNVMUPDZTF-BQBZGAKWSA-N
MW130.19 g/mol
LogP1.75
Rot. Bonds2

About (3S,4S)-3-ethyl-4-propan-2-yldioxetane

(3S,4S)-3-ethyl-4-propan-2-yldioxetane (PubChem CID 131844035) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is (3S,4S)-3-ethyl-4-propan-2-yldioxetane.

Molecular Properties

Compound Name(3S,4S)-3-ethyl-4-propan-2-yldioxetane
PubChem CID131844035
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name(3S,4S)-3-ethyl-4-propan-2-yldioxetane
SMILESCC[C@@H]1OO[C@H]1C(C)C
InChIInChI=1S/C7H14O2/c1-4-6-7(5(2)3)9-8-6/h5-7H,4H2,1-3H3/t6-,7-/m0/s1
InChIKeyMXTFMNVMUPDZTF-BQBZGAKWSA-N
XLogP1.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-3,4-Diethyl-1,2-dioxetane
CID 13065807
3,4-Diethyldioxetane
CID 13065806
3-Tert-butyl-4-methyldioxetane
CID 54530906
CID 58340188
CID 58340188
4-Ethyl-3,3-dimethyl-1,2-dioxetane
CID 71418700
(3S,4S)-3,4-Diethyl-1,2-dioxetane
CID 71414825
(3R,4S)-3-ethyl-4-propan-2-yldioxetane
CID 131844034

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-ethyl-4-propan-2-yldioxetane?
The IUPAC name of (3S,4S)-3-ethyl-4-propan-2-yldioxetane (CID 131844035) is (3S,4S)-3-ethyl-4-propan-2-yldioxetane.
What is the SMILES notation for (3S,4S)-3-ethyl-4-propan-2-yldioxetane?
The canonical SMILES for (3S,4S)-3-ethyl-4-propan-2-yldioxetane is CC[C@@H]1OO[C@H]1C(C)C.
What is the InChIKey of (3S,4S)-3-ethyl-4-propan-2-yldioxetane?
The InChIKey is MXTFMNVMUPDZTF-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H14O2/c1-4-6-7(5(2)3)9-8-6/h5-7H,4H2,1-3H3/t6-,7-/m0/s1.
What are the key properties of (3S,4S)-3-ethyl-4-propan-2-yldioxetane?
(3S,4S)-3-ethyl-4-propan-2-yldioxetane has a molecular weight of 130.19 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-ethyl-4-propan-2-yldioxetane is sourced from PubChem (CID 131844035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).