[(2R,4R)-3,3,4-trimethyloxetan-2-yl]methyl acetate

C9H16O3 — CID 101141154

IUPAC[(2R,4R)-3,3,4-trimethyloxetan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](C)C1(C)C
InChIInChI=1S/C9H16O3/c1-6-9(3,4)8(12-6)5-11-7(2)10/h6,8H,5H2,1-4H3/t6-,8+/m1/s1
InChIKeyWAZPCXIKJJXERF-SVRRBLITSA-N
MW172.22 g/mol
LogP1.36
Rot. Bonds2

About [(2R,4R)-3,3,4-trimethyloxetan-2-yl]methyl acetate

[(2R,4R)-3,3,4-trimethyloxetan-2-yl]methyl acetate (PubChem CID 101141154) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is [(2R,4R)-3,3,4-trimethyloxetan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,4R)-3,3,4-trimethyloxetan-2-yl]methyl acetate
PubChem CID101141154
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name[(2R,4R)-3,3,4-trimethyloxetan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](C)C1(C)C
InChIInChI=1S/C9H16O3/c1-6-9(3,4)8(12-6)5-11-7(2)10/h6,8H,5H2,1-4H3/t6-,8+/m1/s1
InChIKeyWAZPCXIKJJXERF-SVRRBLITSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-3,3,4-trimethyloxetan-2-yl]methyl acetate?
The IUPAC name of [(2R,4R)-3,3,4-trimethyloxetan-2-yl]methyl acetate (CID 101141154) is [(2R,4R)-3,3,4-trimethyloxetan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,4R)-3,3,4-trimethyloxetan-2-yl]methyl acetate?
The canonical SMILES for [(2R,4R)-3,3,4-trimethyloxetan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](C)C1(C)C.
What is the InChIKey of [(2R,4R)-3,3,4-trimethyloxetan-2-yl]methyl acetate?
The InChIKey is WAZPCXIKJJXERF-SVRRBLITSA-N. The full InChI is InChI=1S/C9H16O3/c1-6-9(3,4)8(12-6)5-11-7(2)10/h6,8H,5H2,1-4H3/t6-,8+/m1/s1.
What are the key properties of [(2R,4R)-3,3,4-trimethyloxetan-2-yl]methyl acetate?
[(2R,4R)-3,3,4-trimethyloxetan-2-yl]methyl acetate has a molecular weight of 172.22 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-3,3,4-trimethyloxetan-2-yl]methyl acetate is sourced from PubChem (CID 101141154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).