[(2S,5S)-5-(3,3-dimethylbutanoyl)oxolan-2-yl] acetate

C12H20O4 — CID 162400090

IUPAC[(2S,5S)-5-(3,3-dimethylbutanoyl)oxolan-2-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H](C(=O)CC(C)(C)C)O1
InChIInChI=1S/C12H20O4/c1-8(13)15-11-6-5-10(16-11)9(14)7-12(2,3)4/h10-11H,5-7H2,1-4H3/t10-,11+/m0/s1
InChIKeyYEEHIPDUIZBHGD-WDEREUQCSA-N
MW228.29 g/mol
LogP2.06
Rot. Bonds3

About [(2S,5S)-5-(3,3-dimethylbutanoyl)oxolan-2-yl] acetate

[(2S,5S)-5-(3,3-dimethylbutanoyl)oxolan-2-yl] acetate (PubChem CID 162400090) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is [(2S,5S)-5-(3,3-dimethylbutanoyl)oxolan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,5S)-5-(3,3-dimethylbutanoyl)oxolan-2-yl] acetate
PubChem CID162400090
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name[(2S,5S)-5-(3,3-dimethylbutanoyl)oxolan-2-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H](C(=O)CC(C)(C)C)O1
InChIInChI=1S/C12H20O4/c1-8(13)15-11-6-5-10(16-11)9(14)7-12(2,3)4/h10-11H,5-7H2,1-4H3/t10-,11+/m0/s1
InChIKeyYEEHIPDUIZBHGD-WDEREUQCSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,5S)-5-propanoyloxolan-2-yl] acetate
CID 93475957
2-Pivaloylacetyl-2,5-dimethoxy-tetrahydrofuran
CID 129836449
[(2S,5S)-5-(3-methylbutanoyl)oxolan-2-yl] acetate
CID 162400089
(5-propanoyloxolan-2-yl) Acetate
CID 11084564
Oxolan-2-yl 6,6-dimethyl-5-oxooctanoate
CID 20611967
Ethane;2-methyl-1-(oxolan-2-yl)propan-1-one;oxolan-2-yl 2-methylpropanoate
CID 168256563
[(4R)-4-(3,3-dimethyl-2-oxobutyl)oxolan-2-yl] acetate
CID 10878912

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-(3,3-dimethylbutanoyl)oxolan-2-yl] acetate?
The IUPAC name of [(2S,5S)-5-(3,3-dimethylbutanoyl)oxolan-2-yl] acetate (CID 162400090) is [(2S,5S)-5-(3,3-dimethylbutanoyl)oxolan-2-yl] acetate.
What is the SMILES notation for [(2S,5S)-5-(3,3-dimethylbutanoyl)oxolan-2-yl] acetate?
The canonical SMILES for [(2S,5S)-5-(3,3-dimethylbutanoyl)oxolan-2-yl] acetate is CC(=O)O[C@H]1CC[C@@H](C(=O)CC(C)(C)C)O1.
What is the InChIKey of [(2S,5S)-5-(3,3-dimethylbutanoyl)oxolan-2-yl] acetate?
The InChIKey is YEEHIPDUIZBHGD-WDEREUQCSA-N. The full InChI is InChI=1S/C12H20O4/c1-8(13)15-11-6-5-10(16-11)9(14)7-12(2,3)4/h10-11H,5-7H2,1-4H3/t10-,11+/m0/s1.
What are the key properties of [(2S,5S)-5-(3,3-dimethylbutanoyl)oxolan-2-yl] acetate?
[(2S,5S)-5-(3,3-dimethylbutanoyl)oxolan-2-yl] acetate has a molecular weight of 228.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-(3,3-dimethylbutanoyl)oxolan-2-yl] acetate is sourced from PubChem (CID 162400090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).