[(1R,2R)-1-acetyloxy-1-(2-methylbutan-2-yloxy)propan-2-yl] acetate

C12H22O5 — CID 138598859

IUPAC[(1R,2R)-1-acetyloxy-1-(2-methylbutan-2-yloxy)propan-2-yl] acetate
SMILESCCC(C)(C)O[C@H](OC(C)=O)[C@@H](C)OC(C)=O
InChIInChI=1S/C12H22O5/c1-7-12(5,6)17-11(16-10(4)14)8(2)15-9(3)13/h8,11H,7H2,1-6H3/t8-,11+/m1/s1
InChIKeyHVRGDVZOPXTMFQ-KCJUWKMLSA-N
MW246.30 g/mol
LogP2.03
Rot. Bonds6

About [(1R,2R)-1-acetyloxy-1-(2-methylbutan-2-yloxy)propan-2-yl] acetate

[(1R,2R)-1-acetyloxy-1-(2-methylbutan-2-yloxy)propan-2-yl] acetate (PubChem CID 138598859) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is [(1R,2R)-1-acetyloxy-1-(2-methylbutan-2-yloxy)propan-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R)-1-acetyloxy-1-(2-methylbutan-2-yloxy)propan-2-yl] acetate
PubChem CID138598859
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name[(1R,2R)-1-acetyloxy-1-(2-methylbutan-2-yloxy)propan-2-yl] acetate
SMILESCCC(C)(C)O[C@H](OC(C)=O)[C@@H](C)OC(C)=O
InChIInChI=1S/C12H22O5/c1-7-12(5,6)17-11(16-10(4)14)8(2)15-9(3)13/h8,11H,7H2,1-6H3/t8-,11+/m1/s1
InChIKeyHVRGDVZOPXTMFQ-KCJUWKMLSA-N
XLogP2.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[3-(2-methylbutan-2-yloxy)butan-2-yloxy]butane
CID 155274945
[(2R,3S)-3-methyl-4-oxohexan-2-yl] acetate
CID 10931886
3,3-dimethylpentan-2-yl acetate
CID 55253134
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
propane;propan-2-yl acetate
CID 23325886
[(2S,4R)-4-hydroxy-3-methylhexan-2-yl] acetate
CID 89020975
[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] acetate
CID 137320952
(1-acetyloxy-6-hydroxy-2,6-dimethylheptyl) acetate
CID 135038679
1-(2-methylbutan-2-yloxy)ethanamine
CID 23371049
3-fluorobutan-2-yl acetate
CID 15210783
1,1,1,2,2-pentafluoropentan-3-yl acetate
CID 154326138
3-(iodomethyl)pentan-2-yl acetate
CID 538205

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-acetyloxy-1-(2-methylbutan-2-yloxy)propan-2-yl] acetate?
The IUPAC name of [(1R,2R)-1-acetyloxy-1-(2-methylbutan-2-yloxy)propan-2-yl] acetate (CID 138598859) is [(1R,2R)-1-acetyloxy-1-(2-methylbutan-2-yloxy)propan-2-yl] acetate.
What is the SMILES notation for [(1R,2R)-1-acetyloxy-1-(2-methylbutan-2-yloxy)propan-2-yl] acetate?
The canonical SMILES for [(1R,2R)-1-acetyloxy-1-(2-methylbutan-2-yloxy)propan-2-yl] acetate is CCC(C)(C)O[C@H](OC(C)=O)[C@@H](C)OC(C)=O.
What is the InChIKey of [(1R,2R)-1-acetyloxy-1-(2-methylbutan-2-yloxy)propan-2-yl] acetate?
The InChIKey is HVRGDVZOPXTMFQ-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H22O5/c1-7-12(5,6)17-11(16-10(4)14)8(2)15-9(3)13/h8,11H,7H2,1-6H3/t8-,11+/m1/s1.
What are the key properties of [(1R,2R)-1-acetyloxy-1-(2-methylbutan-2-yloxy)propan-2-yl] acetate?
[(1R,2R)-1-acetyloxy-1-(2-methylbutan-2-yloxy)propan-2-yl] acetate has a molecular weight of 246.30 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-acetyloxy-1-(2-methylbutan-2-yloxy)propan-2-yl] acetate is sourced from PubChem (CID 138598859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).