3-ethyl-3,4-dimethyloxetan-2-one

C7H12O2 — CID 87128552

IUPAC3-ethyl-3,4-dimethyloxetan-2-one
SMILESCCC1(C)C(=O)OC1C
InChIInChI=1S/C7H12O2/c1-4-7(3)5(2)9-6(7)8/h5H,4H2,1-3H3
InChIKeyGFGSLKPFKSPRIA-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.35
Rot. Bonds1

About 3-ethyl-3,4-dimethyloxetan-2-one

3-ethyl-3,4-dimethyloxetan-2-one (PubChem CID 87128552) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3-ethyl-3,4-dimethyloxetan-2-one.

Molecular Properties

Compound Name3-ethyl-3,4-dimethyloxetan-2-one
PubChem CID87128552
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3-ethyl-3,4-dimethyloxetan-2-one
SMILESCCC1(C)C(=O)OC1C
InChIInChI=1S/C7H12O2/c1-4-7(3)5(2)9-6(7)8/h5H,4H2,1-3H3
InChIKeyGFGSLKPFKSPRIA-UHFFFAOYSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,6R)-3-ethyl-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-one
CID 51693574
3-ethyl-4-hydroxy-3-methylpyrrolidine-2,5-dione
CID 54322773
(4S,5R)-5-cyclohexyl-4-ethyl-4-methyl-3-methylideneoxolan-2-one
CID 11287497
4-ethenyl-4,5-dimethyl-1,3-dioxolan-2-one
CID 66865740
5-ethyl-3-hydroxy-3,4-dimethyloxolan-2-one
CID 20781355
(3S,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-one
CID 118423800
(2S)-2,3,3,4,4-pentamethyl-5-methylideneoxolane
CID 134597179
3,3,5-trimethyloxolane-2,4-dione
CID 13439661
(3R,4S,5R)-3-azido-5-ethyl-3,4-dimethyloxolan-2-one
CID 90300003
(3S,4S,5R)-5-ethyl-3,4-dimethyl-2-oxooxolane-3-carbonitrile
CID 90207211
3,5-dimethyl-3-prop-2-enyloxolane-2,4-dione
CID 14636614
2-cyclohexyl-5-ethyl-5-methyl-1,3-dioxan-4-one
CID 158347322

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3,4-dimethyloxetan-2-one?
The IUPAC name of 3-ethyl-3,4-dimethyloxetan-2-one (CID 87128552) is 3-ethyl-3,4-dimethyloxetan-2-one.
What is the SMILES notation for 3-ethyl-3,4-dimethyloxetan-2-one?
The canonical SMILES for 3-ethyl-3,4-dimethyloxetan-2-one is CCC1(C)C(=O)OC1C.
What is the InChIKey of 3-ethyl-3,4-dimethyloxetan-2-one?
The InChIKey is GFGSLKPFKSPRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-7(3)5(2)9-6(7)8/h5H,4H2,1-3H3.
What are the key properties of 3-ethyl-3,4-dimethyloxetan-2-one?
3-ethyl-3,4-dimethyloxetan-2-one has a molecular weight of 128.17 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,4-dimethyloxetan-2-one is sourced from PubChem (CID 87128552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).