[(2S,4S)-4-ethyl-3,3-dimethyloxetan-2-yl]methyl acetate

C10H18O3 — CID 15496907

IUPAC[(2S,4S)-4-ethyl-3,3-dimethyloxetan-2-yl]methyl acetate
SMILESCC[C@@H]1O[C@H](COC(C)=O)C1(C)C
InChIInChI=1S/C10H18O3/c1-5-8-10(3,4)9(13-8)6-12-7(2)11/h8-9H,5-6H2,1-4H3/t8-,9+/m0/s1
InChIKeyPAEIAINXUIOMEY-DTWKUNHWSA-N
MW186.25 g/mol
LogP1.75
Rot. Bonds3

About [(2S,4S)-4-ethyl-3,3-dimethyloxetan-2-yl]methyl acetate

[(2S,4S)-4-ethyl-3,3-dimethyloxetan-2-yl]methyl acetate (PubChem CID 15496907) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is [(2S,4S)-4-ethyl-3,3-dimethyloxetan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4S)-4-ethyl-3,3-dimethyloxetan-2-yl]methyl acetate
PubChem CID15496907
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name[(2S,4S)-4-ethyl-3,3-dimethyloxetan-2-yl]methyl acetate
SMILESCC[C@@H]1O[C@H](COC(C)=O)C1(C)C
InChIInChI=1S/C10H18O3/c1-5-8-10(3,4)9(13-8)6-12-7(2)11/h8-9H,5-6H2,1-4H3/t8-,9+/m0/s1
InChIKeyPAEIAINXUIOMEY-DTWKUNHWSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-ethyl-3,3-dimethyloxetan-2-yl]methyl acetate?
The IUPAC name of [(2S,4S)-4-ethyl-3,3-dimethyloxetan-2-yl]methyl acetate (CID 15496907) is [(2S,4S)-4-ethyl-3,3-dimethyloxetan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4S)-4-ethyl-3,3-dimethyloxetan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4S)-4-ethyl-3,3-dimethyloxetan-2-yl]methyl acetate is CC[C@@H]1O[C@H](COC(C)=O)C1(C)C.
What is the InChIKey of [(2S,4S)-4-ethyl-3,3-dimethyloxetan-2-yl]methyl acetate?
The InChIKey is PAEIAINXUIOMEY-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-8-10(3,4)9(13-8)6-12-7(2)11/h8-9H,5-6H2,1-4H3/t8-,9+/m0/s1.
What are the key properties of [(2S,4S)-4-ethyl-3,3-dimethyloxetan-2-yl]methyl acetate?
[(2S,4S)-4-ethyl-3,3-dimethyloxetan-2-yl]methyl acetate has a molecular weight of 186.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-ethyl-3,3-dimethyloxetan-2-yl]methyl acetate is sourced from PubChem (CID 15496907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).