[(2S,4S)-3,3-dimethyl-4-(2-methylpropyl)oxetan-2-yl]methyl acetate

C12H22O3 — CID 101141156

IUPAC[(2S,4S)-3,3-dimethyl-4-(2-methylpropyl)oxetan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](CC(C)C)C1(C)C
InChIInChI=1S/C12H22O3/c1-8(2)6-10-12(4,5)11(15-10)7-14-9(3)13/h8,10-11H,6-7H2,1-5H3/t10-,11+/m0/s1
InChIKeyAOILYJLZSJBCRJ-WDEREUQCSA-N
MW214.30 g/mol
LogP2.39
Rot. Bonds4

About [(2S,4S)-3,3-dimethyl-4-(2-methylpropyl)oxetan-2-yl]methyl acetate

[(2S,4S)-3,3-dimethyl-4-(2-methylpropyl)oxetan-2-yl]methyl acetate (PubChem CID 101141156) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is [(2S,4S)-3,3-dimethyl-4-(2-methylpropyl)oxetan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4S)-3,3-dimethyl-4-(2-methylpropyl)oxetan-2-yl]methyl acetate
PubChem CID101141156
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name[(2S,4S)-3,3-dimethyl-4-(2-methylpropyl)oxetan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](CC(C)C)C1(C)C
InChIInChI=1S/C12H22O3/c1-8(2)6-10-12(4,5)11(15-10)7-14-9(3)13/h8,10-11H,6-7H2,1-5H3/t10-,11+/m0/s1
InChIKeyAOILYJLZSJBCRJ-WDEREUQCSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3,5,5-Tetramethylhexyl acetate
CID 2828529
5,7,7-Trimethyloctan-3-yl acetate
CID 170848726
[(2S,4S)-4-ethyl-3,3-dimethyloxetan-2-yl]methyl acetate
CID 15496907
1-[1-(3,3-Dimethylcyclopentyl)ethoxy]propan-2-yl acetate
CID 19809715
2-[1-(3,3-Dimethylcyclopentyl)ethoxy]propyl acetate
CID 19809717
(6,7-Diacetyloxy-5-ethylheptyl) acetate
CID 58937572
[(4S)-4,8,8-trimethylnonan-2-yl] acetate
CID 60104356
[(4R)-4,8,8-trimethylnonan-2-yl] acetate
CID 60104359
(1-Methoxy-4-propylheptan-2-yl) acetate
CID 88424805
5,6,6-Trimethylheptan-2-yl acetate
CID 123248539
(4,5-Diacetyloxy-3,6-dimethylheptan-2-yl) acetate
CID 123398756
3,4,5,6,6-Pentamethylheptan-2-yl acetate
CID 126502522

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-3,3-dimethyl-4-(2-methylpropyl)oxetan-2-yl]methyl acetate?
The IUPAC name of [(2S,4S)-3,3-dimethyl-4-(2-methylpropyl)oxetan-2-yl]methyl acetate (CID 101141156) is [(2S,4S)-3,3-dimethyl-4-(2-methylpropyl)oxetan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4S)-3,3-dimethyl-4-(2-methylpropyl)oxetan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4S)-3,3-dimethyl-4-(2-methylpropyl)oxetan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](CC(C)C)C1(C)C.
What is the InChIKey of [(2S,4S)-3,3-dimethyl-4-(2-methylpropyl)oxetan-2-yl]methyl acetate?
The InChIKey is AOILYJLZSJBCRJ-WDEREUQCSA-N. The full InChI is InChI=1S/C12H22O3/c1-8(2)6-10-12(4,5)11(15-10)7-14-9(3)13/h8,10-11H,6-7H2,1-5H3/t10-,11+/m0/s1.
What are the key properties of [(2S,4S)-3,3-dimethyl-4-(2-methylpropyl)oxetan-2-yl]methyl acetate?
[(2S,4S)-3,3-dimethyl-4-(2-methylpropyl)oxetan-2-yl]methyl acetate has a molecular weight of 214.30 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-3,3-dimethyl-4-(2-methylpropyl)oxetan-2-yl]methyl acetate is sourced from PubChem (CID 101141156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).