[2-(2-acetyloxy-2-methylpropoxy)-2-methylpropyl] acetate

C12H22O5 — CID 138481076

IUPAC[2-(2-acetyloxy-2-methylpropoxy)-2-methylpropyl] acetate
SMILESCC(=O)OCC(C)(C)OCC(C)(C)OC(C)=O
InChIInChI=1S/C12H22O5/c1-9(13)15-7-11(3,4)16-8-12(5,6)17-10(2)14/h7-8H2,1-6H3
InChIKeyKNZMOQZERGCSJK-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.69
Rot. Bonds6

About [2-(2-acetyloxy-2-methylpropoxy)-2-methylpropyl] acetate

[2-(2-acetyloxy-2-methylpropoxy)-2-methylpropyl] acetate (PubChem CID 138481076) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is [2-(2-acetyloxy-2-methylpropoxy)-2-methylpropyl] acetate.

Molecular Properties

Compound Name[2-(2-acetyloxy-2-methylpropoxy)-2-methylpropyl] acetate
PubChem CID138481076
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name[2-(2-acetyloxy-2-methylpropoxy)-2-methylpropyl] acetate
SMILESCC(=O)OCC(C)(C)OCC(C)(C)OC(C)=O
InChIInChI=1S/C12H22O5/c1-9(13)15-7-11(3,4)16-8-12(5,6)17-10(2)14/h7-8H2,1-6H3
InChIKeyKNZMOQZERGCSJK-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-carboxyoxy-2-methylpropyl) acetate
CID 151546232
(1-amino-2-methylpropan-2-yl) acetate
CID 20827160
2,2-dimethylpropyl acetate
CID 13552
(1-amino-2-methylpropan-2-yl) acetate;hydrochloride
CID 86587340
(2-acetyloxy-2-methylpropyl) 3-aminobut-2-enoate
CID 71334401
(4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane
CID 161391637
(1-cyclopropyl-2-methylpropan-2-yl) acetate
CID 174859828
(3-acetyloxy-2,2-difluoropropyl) acetate
CID 59792531
[(2R)-2-amino-3-hydroxy-2-methylpropyl] acetate
CID 10844523
(2-methyl-2-tellanylbutyl) acetate
CID 175046736
1,1-diaminoethyl acetate
CID 87732493
[2-(acetyloxymethyl)-2-methyl-3-oxopentyl] acetate
CID 122525361

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetyloxy-2-methylpropoxy)-2-methylpropyl] acetate?
The IUPAC name of [2-(2-acetyloxy-2-methylpropoxy)-2-methylpropyl] acetate (CID 138481076) is [2-(2-acetyloxy-2-methylpropoxy)-2-methylpropyl] acetate.
What is the SMILES notation for [2-(2-acetyloxy-2-methylpropoxy)-2-methylpropyl] acetate?
The canonical SMILES for [2-(2-acetyloxy-2-methylpropoxy)-2-methylpropyl] acetate is CC(=O)OCC(C)(C)OCC(C)(C)OC(C)=O.
What is the InChIKey of [2-(2-acetyloxy-2-methylpropoxy)-2-methylpropyl] acetate?
The InChIKey is KNZMOQZERGCSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-9(13)15-7-11(3,4)16-8-12(5,6)17-10(2)14/h7-8H2,1-6H3.
What are the key properties of [2-(2-acetyloxy-2-methylpropoxy)-2-methylpropyl] acetate?
[2-(2-acetyloxy-2-methylpropoxy)-2-methylpropyl] acetate has a molecular weight of 246.30 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetyloxy-2-methylpropoxy)-2-methylpropyl] acetate is sourced from PubChem (CID 138481076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).